 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl_3.com
 Output=ala_SS_Cis_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-11918.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     11921.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                21-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Jul 21 15:56:56 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -------------------------
 Alanine_SS_Cis_Neu_CuCl_3
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.8066    2.07009   0.64701 
 C                    -2.71943   0.54718   0.5553 
 H                    -1.90991   2.54359   0.26171 
 H                    -2.94271   2.36102   1.68329 
 H                    -3.65636   2.43892   0.08364 
 N                    -1.58252   0.02532   1.33048 
 H                    -1.80293  -0.88917   1.70346 
 H                    -1.41711   0.61573   2.13354 
 C                    -2.52728   0.14247  -0.8946 
 H                    -3.64745   0.12102   0.92661 
 O                    -3.57874   0.11733  -1.67895 
 H                    -4.40655   0.27298  -1.21932 
 O                    -1.43416  -0.10617  -1.35315 
 H                     3.05693  -0.07306   1.73753 
 C                     3.35503   0.87994   1.31167 
 N                     1.02645   1.33409   0.6013 
 H                     3.3125    1.64139   2.08299 
 H                     0.98002   1.55067   1.58615 
 O                     1.59529  -0.54274  -1.07513 
 C                     2.42972   1.28288   0.16398 
 H                     4.38321   0.80306   0.97653 
 C                     2.49374   0.26204  -0.94464 
 H                     0.54515   2.08564   0.12774 
 O                     3.51937   0.21354  -1.74521 
 H                     2.74525   2.24507  -0.2297 
 H                     4.16296   0.91067  -1.59585 
 Cu                    0.08756  -0.35709   0.22685 
 Cl                   -0.01265  -2.60889   0.67223 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          14           1           1          12           1
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250  12.0000000   1.0078250
 NucSpn=           0           0           1           1           1           2           1           1           0           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   0.0000000   2.7928460
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   6.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16           1          12          14           1           1          16          12
 AtmWgt=  15.9949146   1.0078250  15.9949146   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250  15.9949146  12.0000000
 NucSpn=           0           1           0           1           0           2           1           1           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   0.0000000   0.0000000
 AtZNuc=   8.0000000   1.0000000   8.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   8.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          12           1          16           1           1          63          35
 AtmWgt=   1.0078250  12.0000000   1.0078250  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           1           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   6.0000000   1.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Wed Jul 21 15:56:56 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5282         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.0848         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.0849         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0842         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.4717         calculate D2E/DX2 analytically  !
 ! R6    R(2,9)                  1.5175         calculate D2E/DX2 analytically  !
 ! R7    R(2,10)                 1.0866         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.0119         calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.0104         calculate D2E/DX2 analytically  !
 ! R10   R(6,27)                 2.038          calculate D2E/DX2 analytically  !
 ! R11   R(9,11)                 1.312          calculate D2E/DX2 analytically  !
 ! R12   R(9,13)                 1.2112         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9596         calculate D2E/DX2 analytically  !
 ! R14   R(14,15)                1.0855         calculate D2E/DX2 analytically  !
 ! R15   R(15,17)                1.0847         calculate D2E/DX2 analytically  !
 ! R16   R(15,20)                1.5283         calculate D2E/DX2 analytically  !
 ! R17   R(15,21)                1.0842         calculate D2E/DX2 analytically  !
 ! R18   R(16,18)                1.0094         calculate D2E/DX2 analytically  !
 ! R19   R(16,20)                1.4707         calculate D2E/DX2 analytically  !
 ! R20   R(16,23)                1.0103         calculate D2E/DX2 analytically  !
 ! R21   R(16,27)                1.9702         calculate D2E/DX2 analytically  !
 ! R22   R(19,22)                1.2132         calculate D2E/DX2 analytically  !
 ! R23   R(19,27)                2.0007         calculate D2E/DX2 analytically  !
 ! R24   R(20,22)                1.5084         calculate D2E/DX2 analytically  !
 ! R25   R(20,25)                1.0864         calculate D2E/DX2 analytically  !
 ! R26   R(22,24)                1.302          calculate D2E/DX2 analytically  !
 ! R27   R(24,26)                0.9605         calculate D2E/DX2 analytically  !
 ! R28   R(27,28)                2.2976         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              111.5017         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              109.3726         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.6429         calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              109.0216         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.3501         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.8648         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              111.4596         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,9)              109.2887         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,10)             108.7611         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,9)              108.1116         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,10)             109.9208         calculate D2E/DX2 analytically  !
 ! A12   A(9,2,10)             109.2709         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              110.2636         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              109.75           calculate D2E/DX2 analytically  !
 ! A15   A(2,6,27)             114.4793         calculate D2E/DX2 analytically  !
 ! A16   A(7,6,8)              105.7117         calculate D2E/DX2 analytically  !
 ! A17   A(7,6,27)             102.0357         calculate D2E/DX2 analytically  !
 ! A18   A(8,6,27)             113.9476         calculate D2E/DX2 analytically  !
 ! A19   A(2,9,11)             118.3467         calculate D2E/DX2 analytically  !
 ! A20   A(2,9,13)             122.0557         calculate D2E/DX2 analytically  !
 ! A21   A(11,9,13)            119.5389         calculate D2E/DX2 analytically  !
 ! A22   A(9,11,12)            113.6975         calculate D2E/DX2 analytically  !
 ! A23   A(14,15,17)           109.0595         calculate D2E/DX2 analytically  !
 ! A24   A(14,15,20)           111.0877         calculate D2E/DX2 analytically  !
 ! A25   A(14,15,21)           108.6297         calculate D2E/DX2 analytically  !
 ! A26   A(17,15,20)           108.9759         calculate D2E/DX2 analytically  !
 ! A27   A(17,15,21)           107.8653         calculate D2E/DX2 analytically  !
 ! A28   A(20,15,21)           111.1461         calculate D2E/DX2 analytically  !
 ! A29   A(18,16,20)           109.9653         calculate D2E/DX2 analytically  !
 ! A30   A(18,16,23)           106.0086         calculate D2E/DX2 analytically  !
 ! A31   A(18,16,27)           110.3453         calculate D2E/DX2 analytically  !
 ! A32   A(20,16,23)           109.9415         calculate D2E/DX2 analytically  !
 ! A33   A(20,16,27)           111.6099         calculate D2E/DX2 analytically  !
 ! A34   A(23,16,27)           108.8096         calculate D2E/DX2 analytically  !
 ! A35   A(22,19,27)           115.2477         calculate D2E/DX2 analytically  !
 ! A36   A(15,20,16)           111.3191         calculate D2E/DX2 analytically  !
 ! A37   A(15,20,22)           110.3523         calculate D2E/DX2 analytically  !
 ! A38   A(15,20,25)           109.2556         calculate D2E/DX2 analytically  !
 ! A39   A(16,20,22)           106.4151         calculate D2E/DX2 analytically  !
 ! A40   A(16,20,25)           110.7333         calculate D2E/DX2 analytically  !
 ! A41   A(22,20,25)           108.7067         calculate D2E/DX2 analytically  !
 ! A42   A(19,22,20)           119.7719         calculate D2E/DX2 analytically  !
 ! A43   A(19,22,24)           119.5064         calculate D2E/DX2 analytically  !
 ! A44   A(20,22,24)           120.7009         calculate D2E/DX2 analytically  !
 ! A45   A(22,24,26)           113.9032         calculate D2E/DX2 analytically  !
 ! A46   A(6,27,16)             97.2689         calculate D2E/DX2 analytically  !
 ! A47   A(6,27,28)             92.4747         calculate D2E/DX2 analytically  !
 ! A48   A(16,27,19)            81.0376         calculate D2E/DX2 analytically  !
 ! A49   A(16,27,28)           145.6082         calculate D2E/DX2 analytically  !
 ! A50   A(19,27,28)            93.9034         calculate D2E/DX2 analytically  !
 ! A51   L(6,27,19,16,-1)      178.3065         calculate D2E/DX2 analytically  !
 ! A52   L(6,27,19,16,-2)      189.0493         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)             60.1635         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,9)            -59.2733         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,10)          -178.4929         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)            -60.49           calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,9)           -179.9268         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,10)            60.8535         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)           -179.1728         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,9)             61.3904         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,10)           -57.8293         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)            147.8708         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)             31.8144         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,6,27)           -97.7787         calculate D2E/DX2 analytically  !
 ! D13   D(9,2,6,7)            -91.9963         calculate D2E/DX2 analytically  !
 ! D14   D(9,2,6,8)            151.9473         calculate D2E/DX2 analytically  !
 ! D15   D(9,2,6,27)            22.3543         calculate D2E/DX2 analytically  !
 ! D16   D(10,2,6,7)            27.2046         calculate D2E/DX2 analytically  !
 ! D17   D(10,2,6,8)           -88.8518         calculate D2E/DX2 analytically  !
 ! D18   D(10,2,6,27)          141.5552         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,11)           -79.7666         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,13)            97.4313         calculate D2E/DX2 analytically  !
 ! D21   D(6,2,9,11)           158.7483         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,9,13)           -24.0538         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,11)           39.1369         calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,13)         -143.6652         calculate D2E/DX2 analytically  !
 ! D25   D(2,6,27,16)           97.0905         calculate D2E/DX2 analytically  !
 ! D26   D(2,6,27,28)         -115.9622         calculate D2E/DX2 analytically  !
 ! D27   D(7,6,27,16)         -143.8203         calculate D2E/DX2 analytically  !
 ! D28   D(7,6,27,28)            3.127          calculate D2E/DX2 analytically  !
 ! D29   D(8,6,27,16)          -30.3886         calculate D2E/DX2 analytically  !
 ! D30   D(8,6,27,28)          116.5586         calculate D2E/DX2 analytically  !
 ! D31   D(2,9,11,12)           -6.3259         calculate D2E/DX2 analytically  !
 ! D32   D(13,9,11,12)         176.4037         calculate D2E/DX2 analytically  !
 ! D33   D(14,15,20,16)         56.5653         calculate D2E/DX2 analytically  !
 ! D34   D(14,15,20,22)        -61.3601         calculate D2E/DX2 analytically  !
 ! D35   D(14,15,20,25)        179.1723         calculate D2E/DX2 analytically  !
 ! D36   D(17,15,20,16)        -63.6134         calculate D2E/DX2 analytically  !
 ! D37   D(17,15,20,22)        178.4612         calculate D2E/DX2 analytically  !
 ! D38   D(17,15,20,25)         58.9935         calculate D2E/DX2 analytically  !
 ! D39   D(21,15,20,16)        177.6466         calculate D2E/DX2 analytically  !
 ! D40   D(21,15,20,22)         59.7213         calculate D2E/DX2 analytically  !
 ! D41   D(21,15,20,25)        -59.7464         calculate D2E/DX2 analytically  !
 ! D42   D(18,16,20,15)         28.1006         calculate D2E/DX2 analytically  !
 ! D43   D(18,16,20,22)        148.3773         calculate D2E/DX2 analytically  !
 ! D44   D(18,16,20,25)        -93.6518         calculate D2E/DX2 analytically  !
 ! D45   D(23,16,20,15)        144.4558         calculate D2E/DX2 analytically  !
 ! D46   D(23,16,20,22)        -95.2674         calculate D2E/DX2 analytically  !
 ! D47   D(23,16,20,25)         22.7034         calculate D2E/DX2 analytically  !
 ! D48   D(27,16,20,15)        -94.7043         calculate D2E/DX2 analytically  !
 ! D49   D(27,16,20,22)         25.5724         calculate D2E/DX2 analytically  !
 ! D50   D(27,16,20,25)        143.5432         calculate D2E/DX2 analytically  !
 ! D51   D(18,16,27,6)          45.6407         calculate D2E/DX2 analytically  !
 ! D52   D(18,16,27,19)       -143.4086         calculate D2E/DX2 analytically  !
 ! D53   D(18,16,27,28)        -59.6313         calculate D2E/DX2 analytically  !
 ! D54   D(20,16,27,6)         168.2283         calculate D2E/DX2 analytically  !
 ! D55   D(20,16,27,19)        -20.8209         calculate D2E/DX2 analytically  !
 ! D56   D(20,16,27,28)         62.9563         calculate D2E/DX2 analytically  !
 ! D57   D(23,16,27,6)         -70.2737         calculate D2E/DX2 analytically  !
 ! D58   D(23,16,27,19)        100.677          calculate D2E/DX2 analytically  !
 ! D59   D(23,16,27,28)       -175.5457         calculate D2E/DX2 analytically  !
 ! D60   D(27,19,22,20)          1.3874         calculate D2E/DX2 analytically  !
 ! D61   D(27,19,22,24)        179.7433         calculate D2E/DX2 analytically  !
 ! D62   D(22,19,27,16)         11.2443         calculate D2E/DX2 analytically  !
 ! D63   D(22,19,27,28)       -134.5041         calculate D2E/DX2 analytically  !
 ! D64   D(15,20,22,19)        102.8894         calculate D2E/DX2 analytically  !
 ! D65   D(15,20,22,24)        -75.4465         calculate D2E/DX2 analytically  !
 ! D66   D(16,20,22,19)        -18.0098         calculate D2E/DX2 analytically  !
 ! D67   D(16,20,22,24)        163.6543         calculate D2E/DX2 analytically  !
 ! D68   D(25,20,22,19)       -137.3111         calculate D2E/DX2 analytically  !
 ! D69   D(25,20,22,24)         44.353          calculate D2E/DX2 analytically  !
 ! D70   D(19,22,24,26)        177.4194         calculate D2E/DX2 analytically  !
 ! D71   D(20,22,24,26)         -4.2402         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    161 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 15:56:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.806601    2.070092    0.647008
      2          6           0       -2.719432    0.547180    0.555303
      3          1           0       -1.909905    2.543588    0.261705
      4          1           0       -2.942706    2.361018    1.683294
      5          1           0       -3.656357    2.438923    0.083643
      6          7           0       -1.582519    0.025317    1.330482
      7          1           0       -1.802930   -0.889173    1.703457
      8          1           0       -1.417105    0.615730    2.133538
      9          6           0       -2.527276    0.142474   -0.894602
     10          1           0       -3.647453    0.121022    0.926610
     11          8           0       -3.578736    0.117326   -1.678948
     12          1           0       -4.406548    0.272976   -1.219319
     13          8           0       -1.434163   -0.106169   -1.353149
     14          1           0        3.056929   -0.073057    1.737525
     15          6           0        3.355030    0.879936    1.311666
     16          7           0        1.026446    1.334085    0.601298
     17          1           0        3.312498    1.641392    2.082989
     18          1           0        0.980021    1.550670    1.586145
     19          8           0        1.595294   -0.542737   -1.075128
     20          6           0        2.429721    1.282884    0.163981
     21          1           0        4.383211    0.803061    0.976530
     22          6           0        2.493739    0.262036   -0.944644
     23          1           0        0.545146    2.085640    0.127743
     24          8           0        3.519371    0.213541   -1.745214
     25          1           0        2.745248    2.245069   -0.229703
     26          1           0        4.162955    0.910665   -1.595853
     27         29           0        0.087564   -0.357086    0.226845
     28         17           0       -0.012651   -2.608891    0.672234
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528159   0.000000
     3  H    1.084768   2.174208   0.000000
     4  H    1.084920   2.147609   1.766614   0.000000
     5  H    1.084206   2.163096   1.758623   1.753354   0.000000
     6  N    2.479237   1.471671   2.755205   2.725818   3.417734
     7  H    3.298589   2.054591   3.724774   3.444305   4.139470
     8  H    2.501128   2.047335   2.731894   2.361400   3.541236
     9  C    2.484008   1.517543   2.735606   3.426378   2.739610
    10  H    2.141047   1.086601   3.054504   2.467148   2.466442
    11  O    3.133618   2.432089   3.526738   4.091865   2.915916
    12  H    3.045100   2.463906   3.685422   3.863666   2.636631
    13  O    3.258884   2.391855   3.139315   4.193173   3.671513
    14  H    6.337452   5.928633   5.804681   6.474819   7.356193
    15  C    6.310621   6.130408   5.620471   6.480215   7.286839
    16  N    3.903338   3.827915   3.193803   4.240221   4.839140
    17  H    6.299936   6.317856   5.603974   6.309136   7.293722
    18  H    3.935770   3.969330   3.330420   4.006730   4.954039
    19  O    5.400862   4.739524   4.857874   6.052613   6.149218
    20  C    5.317150   5.216145   4.520097   5.686269   6.195420
    21  H    7.308033   7.119722   6.568388   7.523018   8.252754
    22  C    5.822029   5.432154   5.104198   6.392708   6.604536
    23  H    3.391767   3.634162   2.500987   3.828927   4.216560
    24  O    7.013375   6.657804   6.239702   7.623960   7.732277
    25  H    5.623368   5.775966   4.690527   6.002151   6.412200
    26  H    7.412787   7.219892   6.557178   7.959067   8.142353
    27  Cu   3.800516   2.967290   3.522074   4.323409   4.674946
    28  Cl   5.449741   4.159462   5.506010   5.857257   6.253276
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011921   0.000000
     8  H    1.010370   1.612006   0.000000
     9  C    2.420184   2.887712   3.259767   0.000000
    10  H    2.106235   2.241930   2.583769   2.138240   0.000000
    11  O    3.612481   3.950594   4.410907   1.312021   2.606467
    12  H    3.812868   4.083141   4.505097   1.911579   2.281299
    13  O    2.690943   3.176779   3.560676   1.211191   3.185525
    14  H    4.658309   4.928026   4.544033   6.177207   6.756033
    15  C    5.011000   5.466973   4.849593   6.325582   7.054005
    16  N    3.008535   3.763376   2.972328   4.035665   4.839699
    17  H    5.209526   5.719738   4.839802   6.724267   7.217316
    18  H    2.993105   3.702892   2.630583   4.520869   4.887985
    19  O    4.025933   4.403235   4.551058   4.183024   5.651011
    20  C    4.363516   5.000315   4.372907   5.195474   6.234065
    21  H    6.026616   6.454488   5.917552   7.189739   8.059729
    22  C    4.674197   5.176783   4.989489   5.022688   6.421504
    23  H    3.196634   4.104369   3.167693   3.776355   4.698489
    24  O    5.960253   6.437095   6.290888   6.106597   7.649220
    25  H    5.107939   5.852051   5.056168   5.715112   6.834856
    26  H    6.508283   7.051003   6.718066   6.770603   8.245534
    27  Cu   2.037995   2.457126   2.616463   2.888701   3.829962
    28  Cl   3.136372   2.688113   3.808685   4.043306   4.552902
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959562   0.000000
    13  O    2.180662   2.999456   0.000000
    14  H    7.465962   8.035307   5.451905   0.000000
    15  C    7.589628   8.186353   5.568663   1.085549   0.000000
    16  N    5.280883   5.827351   3.456702   2.719177   2.476525
    17  H    7.997753   8.506555   6.114884   1.767483   1.084695
    18  H    5.787709   6.206308   4.148837   2.640635   2.483121
    19  O    5.250797   6.058736   3.073353   3.204371   3.288990
    20  C    6.391906   7.047553   4.377300   2.169794   1.528314
    21  H    8.421069   9.075385   6.332136   1.762305   1.084150
    22  C    6.118423   6.905760   3.966215   2.761069   2.492901
    23  H    4.913735   5.442389   3.303745   3.682448   3.278848
    24  O    7.099068   7.943569   4.979300   3.524977   3.132987
    25  H    6.827911   7.484429   4.925234   3.056279   2.147380
    26  H    7.782678   8.601442   5.693908   3.647247   3.017839
    27  Cu   4.159191   4.762920   2.207939   3.343644   3.658332
    28  Cl   5.067275   5.584753   3.519445   4.121604   4.891019
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.741510   0.000000
    18  H    1.009449   2.386532   0.000000
    19  O    2.580010   4.206294   3.441408   0.000000
    20  C    1.470731   2.142525   2.048387   2.358930   0.000000
    21  H    3.419160   1.753133   3.537266   3.713887   2.169467
    22  C    2.385828   3.426303   3.218200   1.213214   1.508403
    23  H    1.010316   3.417394   1.613148   3.075398   2.048744
    24  O    3.602279   4.091050   4.397063   2.173257   2.444557
    25  H    2.115357   2.456571   2.625932   3.131932   1.086437
    26  H    3.852849   3.845922   4.545964   2.996067   2.497932
    27  Cu   1.970222   4.223670   2.506733   2.000712   2.859922
    28  Cl   4.078212   5.577791   4.372937   3.147658   4.622706
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.748404   0.000000
    23  H    4.134754   2.876206   0.000000
    24  O    2.915758   1.301993   3.982303   0.000000
    25  H    2.493453   2.122927   2.234644   2.650122   0.000000
    26  H    2.584037   1.905538   4.176110   0.960464   2.378422
    27  Cu   4.512267   2.746885   2.487190   3.998991   3.747390
    28  Cl   5.572936   4.139868   4.758805   5.126925   5.655124
                   26         27         28
    26  H    0.000000
    27  Cu   4.640930   0.000000
    28  Cl   5.913305   2.297616   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.806601   -2.070092   -0.647008
      2          6           0       -2.719432   -0.547180   -0.555303
      3          1           0       -1.909905   -2.543588   -0.261705
      4          1           0       -2.942706   -2.361018   -1.683294
      5          1           0       -3.656357   -2.438923   -0.083643
      6          7           0       -1.582519   -0.025317   -1.330482
      7          1           0       -1.802930    0.889173   -1.703457
      8          1           0       -1.417105   -0.615730   -2.133538
      9          6           0       -2.527276   -0.142474    0.894602
     10          1           0       -3.647453   -0.121022   -0.926610
     11          8           0       -3.578736   -0.117326    1.678948
     12          1           0       -4.406548   -0.272976    1.219319
     13          8           0       -1.434163    0.106169    1.353149
     14          1           0        3.056929    0.073057   -1.737525
     15          6           0        3.355030   -0.879936   -1.311666
     16          7           0        1.026446   -1.334085   -0.601298
     17          1           0        3.312498   -1.641392   -2.082989
     18          1           0        0.980021   -1.550670   -1.586145
     19          8           0        1.595294    0.542737    1.075128
     20          6           0        2.429721   -1.282884   -0.163981
     21          1           0        4.383211   -0.803061   -0.976530
     22          6           0        2.493739   -0.262036    0.944644
     23          1           0        0.545146   -2.085640   -0.127743
     24          8           0        3.519371   -0.213541    1.745214
     25          1           0        2.745248   -2.245069    0.229703
     26          1           0        4.162955   -0.910665    1.595853
     27         29           0        0.087564    0.357086   -0.226845
     28         17           0       -0.012651    2.608891   -0.672234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7629075      0.3454061      0.3169304
 Leave Link  202 at Wed Jul 21 15:56:57 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1587.7991650445 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.77D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.82%
 GePol: Cavity surface area                          =    291.699 Ang**2
 GePol: Cavity volume                                =    303.881 Ang**3
 Leave Link  301 at Wed Jul 21 15:56:57 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.13D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.67D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 15:56:57 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 15:56:58 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04923349769    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Jul 21 15:57:00 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    662.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.92D-15 for   1642    829.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.44D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-06 for   1944   1513.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.33D-15 for   1147.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.05D-15 for   1865    489.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    157.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.41D-16 for   1908    979.
 E= -2745.15554551937    
 DIIS: error= 7.16D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.15554551937     IErMin= 1 ErrMin= 7.16D-02
 ErrMax= 7.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D+01 BMatP= 1.94D+01
 IDIUse=3 WtCom= 2.84D-01 WtEn= 7.16D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.249 Goal=   None    Shift=    0.000
 Gap=     1.475 Goal=   None    Shift=    0.000
 GapD=    0.249 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=5.16D-01 MaxDP=8.01D+01              OVMax= 9.17D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.98D-02    CP:  1.52D+00
 E= -2746.22372015804     Delta-E=       -1.068174638668 Rises=F Damp=T
 DIIS: error= 2.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.22372015804     IErMin= 2 ErrMin= 2.71D-02
 ErrMax= 2.71D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D+00 BMatP= 1.94D+01
 IDIUse=3 WtCom= 7.29D-01 WtEn= 2.71D-01
 Coeff-Com: -0.431D+00 0.143D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.314D+00 0.131D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.041 Goal=   None    Shift=    0.000
 RMSDP=1.70D-01 MaxDP=2.36D+01 DE=-1.07D+00 OVMax= 7.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.46D-02    CP:  5.06D-01  4.30D-01
 E= -2747.04095614777     Delta-E=       -0.817235989731 Rises=F Damp=F
 DIIS: error= 3.95D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.04095614777     IErMin= 2 ErrMin= 2.71D-02
 ErrMax= 3.95D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D+00 BMatP= 2.37D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.219D+00 0.321D-02 0.778D+00
 Coeff:      0.219D+00 0.321D-02 0.778D+00
 Gap=     0.304 Goal=   None    Shift=    0.000
 Gap=     0.216 Goal=   None    Shift=    0.000
 RMSDP=4.80D-02 MaxDP=6.03D+00 DE=-8.17D-01 OVMax= 4.06D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.77D-02    CP:  6.47D-01  6.12D-02  4.92D-01
 E= -2747.30644564436     Delta-E=       -0.265489496594 Rises=F Damp=F
 DIIS: error= 3.18D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.30644564436     IErMin= 2 ErrMin= 2.71D-02
 ErrMax= 3.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D+00 BMatP= 2.37D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 Coeff-En:   0.000D+00 0.000D+00 0.363D+00 0.637D+00
 Coeff:      0.000D+00 0.000D+00 0.363D+00 0.637D+00
 Gap=     0.452 Goal=   None    Shift=    0.000
 Gap=     0.322 Goal=   None    Shift=    0.000
 RMSDP=3.23D-02 MaxDP=5.76D+00 DE=-2.65D-01 OVMax= 9.39D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.68D-03    CP:  4.69D-01  1.57D-01  8.46D-01  5.58D-01
 E= -2747.55028473050     Delta-E=       -0.243839086137 Rises=F Damp=F
 DIIS: error= 8.69D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.55028473050     IErMin= 5 ErrMin= 8.69D-03
 ErrMax= 8.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-01 BMatP= 2.37D+00
 IDIUse=3 WtCom= 9.13D-01 WtEn= 8.69D-02
 Coeff-Com: -0.695D-01 0.795D-01 0.131D-01 0.289D+00 0.688D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.535D-01 0.947D+00
 Coeff:     -0.634D-01 0.726D-01 0.120D-01 0.269D+00 0.710D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.273 Goal=   None    Shift=    0.000
 RMSDP=5.74D-03 MaxDP=8.33D-01 DE=-2.44D-01 OVMax= 6.70D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.59D-03    CP:  4.95D-01  1.42D-01  8.16D-01  7.02D-01  1.10D+00
 E= -2747.57714994527     Delta-E=       -0.026865214770 Rises=F Damp=F
 DIIS: error= 2.62D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57714994527     IErMin= 6 ErrMin= 2.62D-03
 ErrMax= 2.62D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 2.09D-01
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.62D-02
 Coeff-Com: -0.364D-01 0.678D-01-0.327D-01-0.600D-02 0.217D+00 0.790D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.355D-01 0.660D-01-0.318D-01-0.584D-02 0.211D+00 0.796D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=3.25D-03 MaxDP=5.31D-01 DE=-2.69D-02 OVMax= 1.59D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.45D-04    CP:  4.84D-01  1.64D-01  8.55D-01  6.46D-01  1.17D+00
                    CP:  1.17D+00
 E= -2747.58095081232     Delta-E=       -0.003800867050 Rises=F Damp=F
 DIIS: error= 8.48D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58095081232     IErMin= 7 ErrMin= 8.48D-04
 ErrMax= 8.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-03 BMatP= 2.17D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.48D-03
 Coeff-Com: -0.551D-03 0.102D-01-0.150D-01-0.574D-01-0.749D-01 0.343D+00
 Coeff-Com:  0.795D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.546D-03 0.102D-01-0.149D-01-0.569D-01-0.743D-01 0.340D+00
 Coeff:      0.797D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.09D-04 MaxDP=1.20D-01 DE=-3.80D-03 OVMax= 1.90D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.27D-04    CP:  4.83D-01  1.66D-01  8.60D-01  6.46D-01  1.21D+00
                    CP:  1.36D+00  1.19D+00
 E= -2747.58198535570     Delta-E=       -0.001034543374 Rises=F Damp=F
 DIIS: error= 3.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58198535570     IErMin= 8 ErrMin= 3.53D-04
 ErrMax= 3.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-04 BMatP= 2.35D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.53D-03
 Coeff-Com:  0.580D-02-0.816D-02-0.320D-03-0.185D-01-0.676D-01-0.602D-02
 Coeff-Com:  0.251D+00 0.844D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.578D-02-0.813D-02-0.319D-03-0.184D-01-0.673D-01-0.599D-02
 Coeff:      0.250D+00 0.844D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.12D-04 MaxDP=4.75D-02 DE=-1.03D-03 OVMax= 1.01D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-04    CP:  4.83D-01  1.66D-01  8.61D-01  6.43D-01  1.21D+00
                    CP:  1.43D+00  1.28D+00  1.35D+00
 E= -2747.58217451033     Delta-E=       -0.000189154633 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58217451033     IErMin= 9 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 2.87D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
 Coeff-Com:  0.341D-04-0.104D-03 0.365D-02 0.358D-02-0.124D-01-0.723D-01
 Coeff-Com: -0.849D-01 0.325D+00 0.837D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.341D-04-0.104D-03 0.364D-02 0.357D-02-0.124D-01-0.722D-01
 Coeff:     -0.848D-01 0.325D+00 0.838D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.53D-04 MaxDP=4.87D-02 DE=-1.89D-04 OVMax= 4.57D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.96D-05    CP:  4.81D-01  1.68D-01  8.63D-01  6.35D-01  1.20D+00
                    CP:  1.44D+00  1.32D+00  1.50D+00  1.46D+00
 E= -2747.58221222224     Delta-E=       -0.000037711912 Rises=F Damp=F
 DIIS: error= 6.06D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58221222224     IErMin=10 ErrMin= 6.06D-05
 ErrMax= 6.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-05 BMatP= 1.07D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-03 0.111D-02 0.177D-02 0.237D-02 0.663D-03-0.280D-01
 Coeff-Com: -0.498D-01 0.366D-01 0.274D+00 0.762D+00
 Coeff:     -0.681D-03 0.111D-02 0.177D-02 0.237D-02 0.663D-03-0.280D-01
 Coeff:     -0.498D-01 0.366D-01 0.274D+00 0.762D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=1.65D-02 DE=-3.77D-05 OVMax= 1.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.19D-05    CP:  4.81D-01  1.69D-01  8.64D-01  6.32D-01  1.20D+00
                    CP:  1.44D+00  1.34D+00  1.52D+00  1.63D+00  1.34D+00
 E= -2747.58221692994     Delta-E=       -0.000004707696 Rises=F Damp=F
 DIIS: error= 2.72D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58221692994     IErMin=11 ErrMin= 2.72D-05
 ErrMax= 2.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 1.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.774D-05-0.966D-04-0.622D-04-0.118D-03 0.339D-02 0.645D-02
 Coeff-Com:  0.554D-02-0.600D-01-0.120D+00 0.268D+00 0.897D+00
 Coeff:      0.774D-05-0.966D-04-0.622D-04-0.118D-03 0.339D-02 0.645D-02
 Coeff:      0.554D-02-0.600D-01-0.120D+00 0.268D+00 0.897D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=7.29D-03 DE=-4.71D-06 OVMax= 6.64D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  4.81D-01  1.69D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.35D+00  1.52D+00  1.72D+00  1.56D+00
                    CP:  1.35D+00
 E= -2747.58221877054     Delta-E=       -0.000001840604 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58221877054     IErMin=12 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-07 BMatP= 2.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-04-0.128D-03-0.226D-03-0.280D-03 0.105D-02 0.559D-02
 Coeff-Com:  0.733D-02-0.210D-01-0.683D-01-0.136D-01 0.262D+00 0.827D+00
 Coeff:      0.692D-04-0.128D-03-0.226D-03-0.280D-03 0.105D-02 0.559D-02
 Coeff:      0.733D-02-0.210D-01-0.683D-01-0.136D-01 0.262D+00 0.827D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=2.42D-03 DE=-1.84D-06 OVMax= 4.82D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.76D-06    CP:  4.81D-01  1.69D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.43D+00  1.34D+00  1.52D+00  1.74D+00  1.60D+00
                    CP:  1.37D+00  1.37D+00
 E= -2747.58221964737     Delta-E=       -0.000000876831 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58221964737     IErMin=13 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-07 BMatP= 7.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-05 0.243D-04-0.569D-04 0.194D-04-0.105D-02-0.794D-03
 Coeff-Com: -0.644D-03 0.192D-01 0.328D-01-0.120D+00-0.329D+00 0.254D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.345D-05 0.243D-04-0.569D-04 0.194D-04-0.105D-02-0.794D-03
 Coeff:     -0.644D-03 0.192D-01 0.328D-01-0.120D+00-0.329D+00 0.254D+00
 Coeff:      0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.48D-05 MaxDP=1.22D-03 DE=-8.77D-07 OVMax= 7.21D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.53D-06    CP:  4.81D-01  1.69D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.43D+00  1.35D+00  1.53D+00  1.74D+00  1.64D+00
                    CP:  1.51D+00  1.95D+00  1.89D+00
 E= -2747.58222070961     Delta-E=       -0.000001062235 Rises=F Damp=F
 DIIS: error= 1.49D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58222070961     IErMin=14 ErrMin= 1.49D-05
 ErrMax= 1.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 4.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-04 0.107D-03 0.123D-03 0.143D-03-0.755D-03-0.372D-02
 Coeff-Com: -0.471D-02 0.125D-01 0.457D-01 0.101D-01-0.177D+00-0.578D+00
 Coeff-Com: -0.291D-01 0.172D+01
 Coeff:     -0.490D-04 0.107D-03 0.123D-03 0.143D-03-0.755D-03-0.372D-02
 Coeff:     -0.471D-02 0.125D-01 0.457D-01 0.101D-01-0.177D+00-0.578D+00
 Coeff:     -0.291D-01 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.18D-05 MaxDP=2.04D-03 DE=-1.06D-06 OVMax= 1.13D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.16D-06    CP:  4.81D-01  1.69D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.35D+00  1.54D+00  1.74D+00  1.68D+00
                    CP:  1.67D+00  2.75D+00  3.00D+00  2.55D+00
 E= -2747.58222193514     Delta-E=       -0.000001225530 Rises=F Damp=F
 DIIS: error= 9.77D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58222193514     IErMin=15 ErrMin= 9.77D-06
 ErrMax= 9.77D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 2.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04-0.533D-04 0.947D-04 0.434D-04 0.677D-03-0.547D-03
 Coeff-Com: -0.513D-03-0.126D-01-0.164D-01 0.107D+00 0.251D+00-0.358D+00
 Coeff-Com: -0.102D+01 0.366D+00 0.168D+01
 Coeff:      0.197D-04-0.533D-04 0.947D-04 0.434D-04 0.677D-03-0.547D-03
 Coeff:     -0.513D-03-0.126D-01-0.164D-01 0.107D+00 0.251D+00-0.358D+00
 Coeff:     -0.102D+01 0.366D+00 0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=3.69D-03 DE=-1.23D-06 OVMax= 1.42D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  4.81D-01  1.68D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.36D+00  1.56D+00  1.75D+00  1.70D+00
                    CP:  1.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58222276188     Delta-E=       -0.000000826746 Rises=F Damp=F
 DIIS: error= 3.59D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58222276188     IErMin=16 ErrMin= 3.59D-06
 ErrMax= 3.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 1.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-05-0.153D-04-0.631D-05-0.479D-04 0.415D-03 0.103D-02
 Coeff-Com:  0.163D-02-0.687D-02-0.209D-01 0.254D-01 0.132D+00 0.842D-01
 Coeff-Com: -0.278D+00-0.456D+00 0.491D+00 0.103D+01
 Coeff:      0.423D-05-0.153D-04-0.631D-05-0.479D-04 0.415D-03 0.103D-02
 Coeff:      0.163D-02-0.687D-02-0.209D-01 0.254D-01 0.132D+00 0.842D-01
 Coeff:     -0.278D+00-0.456D+00 0.491D+00 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.27D-03 DE=-8.27D-07 OVMax= 5.21D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.68D-06    CP:  4.81D-01  1.68D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.37D+00  1.57D+00  1.76D+00  1.72D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00
 E= -2747.58222287681     Delta-E=       -0.000000114925 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58222287681     IErMin=17 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-09 BMatP= 3.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-05 0.750D-05-0.207D-04-0.282D-04-0.702D-04 0.337D-03
 Coeff-Com:  0.433D-03 0.230D-02 0.233D-03-0.238D-01-0.407D-01 0.123D+00
 Coeff-Com:  0.221D+00-0.224D+00-0.358D+00 0.279D+00 0.102D+01
 Coeff:     -0.170D-05 0.750D-05-0.207D-04-0.282D-04-0.702D-04 0.337D-03
 Coeff:      0.433D-03 0.230D-02 0.233D-03-0.238D-01-0.407D-01 0.123D+00
 Coeff:      0.221D+00-0.224D+00-0.358D+00 0.279D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.83D-06 MaxDP=3.45D-04 DE=-1.15D-07 OVMax= 1.88D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  4.81D-01  1.68D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.37D+00  1.57D+00  1.76D+00  1.73D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  1.34D+00
 E= -2747.58222289354     Delta-E=       -0.000000016732 Rises=F Damp=F
 DIIS: error= 6.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58222289354     IErMin=18 ErrMin= 6.41D-07
 ErrMax= 6.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 8.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-06 0.142D-05-0.450D-05 0.969D-05-0.103D-03-0.138D-03
 Coeff-Com: -0.270D-03 0.182D-02 0.428D-02-0.102D-01-0.357D-01 0.123D-01
 Coeff-Com:  0.105D+00 0.397D-01-0.181D+00-0.141D+00 0.232D+00 0.974D+00
 Coeff:     -0.148D-06 0.142D-05-0.450D-05 0.969D-05-0.103D-03-0.138D-03
 Coeff:     -0.270D-03 0.182D-02 0.428D-02-0.102D-01-0.357D-01 0.123D-01
 Coeff:      0.105D+00 0.397D-01-0.181D+00-0.141D+00 0.232D+00 0.974D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.02D-04 DE=-1.67D-08 OVMax= 4.92D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.48D-07    CP:  4.81D-01  1.68D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.37D+00  1.57D+00  1.77D+00  1.74D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.42D+00  1.23D+00
 E= -2747.58222289618     Delta-E=       -0.000000002639 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58222289618     IErMin=19 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-10 BMatP= 2.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05 0.345D-05-0.211D-06 0.938D-05-0.223D-05-0.411D-04
 Coeff-Com: -0.115D-03-0.290D-03 0.598D-03 0.288D-02 0.130D-02-0.227D-01
 Coeff-Com: -0.235D-01 0.568D-01 0.336D-01-0.906D-01-0.177D+00 0.219D+00
 Coeff-Com:  0.100D+01
 Coeff:     -0.211D-05 0.345D-05-0.211D-06 0.938D-05-0.223D-05-0.411D-04
 Coeff:     -0.115D-03-0.290D-03 0.598D-03 0.288D-02 0.130D-02-0.227D-01
 Coeff:     -0.235D-01 0.568D-01 0.336D-01-0.906D-01-0.177D+00 0.219D+00
 Coeff:      0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.15D-07 MaxDP=4.87D-05 DE=-2.64D-09 OVMax= 1.63D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  4.81D-01  1.68D-01  8.64D-01  6.31D-01  1.20D+00
                    CP:  1.44D+00  1.37D+00  1.57D+00  1.77D+00  1.74D+00
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.44D+00  1.43D+00  1.55D+00
 E= -2747.58222289730     Delta-E=       -0.000000001123 Rises=F Damp=F
 DIIS: error= 3.98D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289730     IErMin=20 ErrMin= 3.98D-07
 ErrMax= 3.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-10 BMatP= 7.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05-0.255D-05 0.159D-05-0.326D-05 0.314D-04 0.417D-04
 Coeff-Com:  0.747D-04-0.597D-03-0.142D-02 0.329D-02 0.119D-01-0.435D-02
 Coeff-Com: -0.339D-01-0.132D-01 0.590D-01 0.479D-01-0.783D-01-0.331D+00
 Coeff-Com:  0.324D-01 0.131D+01
 Coeff:      0.101D-05-0.255D-05 0.159D-05-0.326D-05 0.314D-04 0.417D-04
 Coeff:      0.747D-04-0.597D-03-0.142D-02 0.329D-02 0.119D-01-0.435D-02
 Coeff:     -0.339D-01-0.132D-01 0.590D-01 0.479D-01-0.783D-01-0.331D+00
 Coeff:      0.324D-01 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.08D-07 MaxDP=8.89D-05 DE=-1.12D-09 OVMax= 1.64D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58222289799     Delta-E=       -0.000000000685 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289799     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.343D-06 0.409D-06-0.479D-05 0.809D-05 0.224D-04 0.520D-04
 Coeff-Com:  0.761D-04-0.410D-03-0.858D-03 0.663D-03 0.923D-02 0.756D-02
 Coeff-Com: -0.258D-01-0.107D-01 0.464D-01 0.703D-01-0.137D+00-0.447D+00
 Coeff-Com:  0.157D+00 0.133D+01
 Coeff:      0.343D-06 0.409D-06-0.479D-05 0.809D-05 0.224D-04 0.520D-04
 Coeff:      0.761D-04-0.410D-03-0.858D-03 0.663D-03 0.923D-02 0.756D-02
 Coeff:     -0.258D-01-0.107D-01 0.464D-01 0.703D-01-0.137D+00-0.447D+00
 Coeff:      0.157D+00 0.133D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.69D-07 MaxDP=7.41D-05 DE=-6.85D-10 OVMax= 1.62D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  1.00D+00
 E= -2747.58222289862     Delta-E=       -0.000000000631 Rises=F Damp=F
 DIIS: error= 2.56D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289862     IErMin=20 ErrMin= 2.56D-07
 ErrMax= 2.56D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-10 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-06 0.189D-05-0.138D-04-0.258D-04-0.302D-04 0.350D-03
 Coeff-Com:  0.626D-03-0.193D-02-0.606D-02 0.512D-02 0.202D-01 0.111D-03
 Coeff-Com: -0.363D-01-0.133D-01 0.648D-01 0.164D+00-0.155D+00-0.781D+00
 Coeff-Com:  0.385D+00 0.135D+01
 Coeff:     -0.473D-06 0.189D-05-0.138D-04-0.258D-04-0.302D-04 0.350D-03
 Coeff:      0.626D-03-0.193D-02-0.606D-02 0.512D-02 0.202D-01 0.111D-03
 Coeff:     -0.363D-01-0.133D-01 0.648D-01 0.164D+00-0.155D+00-0.781D+00
 Coeff:      0.385D+00 0.135D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.69D-07 MaxDP=5.50D-05 DE=-6.31D-10 OVMax= 1.76D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.79D-07    CP:  1.00D+00  1.94D+00
 E= -2747.58222289913     Delta-E=       -0.000000000513 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289913     IErMin=20 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.56D-11 BMatP= 1.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-05-0.731D-06-0.677D-05-0.276D-04-0.136D-03 0.108D-03
 Coeff-Com:  0.968D-03 0.839D-03-0.604D-02-0.798D-02 0.145D-01 0.116D-01
 Coeff-Com: -0.230D-01-0.504D-01 0.594D-01 0.282D+00-0.754D-02-0.817D+00
 Coeff-Com: -0.200D+00 0.174D+01
 Coeff:      0.350D-05-0.731D-06-0.677D-05-0.276D-04-0.136D-03 0.108D-03
 Coeff:      0.968D-03 0.839D-03-0.604D-02-0.798D-02 0.145D-01 0.116D-01
 Coeff:     -0.230D-01-0.504D-01 0.594D-01 0.282D+00-0.754D-02-0.817D+00
 Coeff:     -0.200D+00 0.174D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.08D-07 MaxDP=5.71D-05 DE=-5.13D-10 OVMax= 1.63D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  1.00D+00  2.79D+00  1.96D+00
 E= -2747.58222289937     Delta-E=       -0.000000000243 Rises=F Damp=F
 DIIS: error= 9.69D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289937     IErMin=20 ErrMin= 9.69D-08
 ErrMax= 9.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 5.56D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-05 0.174D-04 0.973D-05-0.233D-03-0.345D-03 0.120D-02
 Coeff-Com:  0.332D-02-0.428D-02-0.121D-01 0.438D-02 0.209D-01-0.101D-02
 Coeff-Com: -0.479D-01-0.656D-01 0.176D+00 0.403D+00-0.437D+00-0.840D+00
 Coeff-Com:  0.492D+00 0.131D+01
 Coeff:      0.649D-05 0.174D-04 0.973D-05-0.233D-03-0.345D-03 0.120D-02
 Coeff:      0.332D-02-0.428D-02-0.121D-01 0.438D-02 0.209D-01-0.101D-02
 Coeff:     -0.479D-01-0.656D-01 0.176D+00 0.403D+00-0.437D+00-0.840D+00
 Coeff:      0.492D+00 0.131D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=5.16D-05 DE=-2.43D-10 OVMax= 1.19D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  1.00D+00  3.00D+00  2.87D+00  1.31D+00
 E= -2747.58222289952     Delta-E=       -0.000000000149 Rises=F Damp=F
 DIIS: error= 3.76D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289952     IErMin=20 ErrMin= 3.76D-08
 ErrMax= 3.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-05-0.105D-04 0.654D-04 0.671D-04-0.394D-03-0.826D-03
 Coeff-Com:  0.121D-02 0.324D-02-0.206D-02-0.432D-02 0.298D-02 0.931D-02
 Coeff-Com: -0.126D-01-0.412D-01 0.326D-01 0.174D+00-0.810D-01-0.487D+00
 Coeff-Com:  0.279D+00 0.113D+01
 Coeff:     -0.314D-05-0.105D-04 0.654D-04 0.671D-04-0.394D-03-0.826D-03
 Coeff:      0.121D-02 0.324D-02-0.206D-02-0.432D-02 0.298D-02 0.931D-02
 Coeff:     -0.126D-01-0.412D-01 0.326D-01 0.174D+00-0.810D-01-0.487D+00
 Coeff:      0.279D+00 0.113D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.28D-05 DE=-1.49D-10 OVMax= 5.17D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.90D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.39D+00  1.59D+00
 E= -2747.58222289950     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.39D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58222289952     IErMin=20 ErrMin= 1.39D-08
 ErrMax= 1.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-13 BMatP= 5.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-05 0.263D-04-0.566D-05-0.169D-03-0.190D-03 0.108D-02
 Coeff-Com:  0.149D-02-0.216D-02-0.245D-02 0.248D-02 0.814D-02 0.236D-02
 Coeff-Com: -0.372D-01-0.473D-01 0.974D-01 0.121D+00-0.148D+00-0.197D+00
 Coeff-Com:  0.155D+00 0.105D+01
 Coeff:      0.597D-05 0.263D-04-0.566D-05-0.169D-03-0.190D-03 0.108D-02
 Coeff:      0.149D-02-0.216D-02-0.245D-02 0.248D-02 0.814D-02 0.236D-02
 Coeff:     -0.372D-01-0.473D-01 0.974D-01 0.121D+00-0.148D+00-0.197D+00
 Coeff:      0.155D+00 0.105D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.65D-08 MaxDP=4.17D-06 DE= 2.09D-11 OVMax= 1.23D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.46D+00  1.72D+00
                    CP:  1.16D+00
 E= -2747.58222289950     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58222289952     IErMin=20 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 9.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-05-0.115D-04 0.389D-04 0.119D-03-0.619D-04-0.353D-03
 Coeff-Com:  0.126D-03 0.408D-03-0.447D-03-0.501D-03 0.372D-02 0.140D-02
 Coeff-Com: -0.168D-01-0.106D-01 0.379D-01 0.465D-01-0.831D-01-0.126D+00
 Coeff-Com:  0.184D+00 0.963D+00
 Coeff:     -0.899D-05-0.115D-04 0.389D-04 0.119D-03-0.619D-04-0.353D-03
 Coeff:      0.126D-03 0.408D-03-0.447D-03-0.501D-03 0.372D-02 0.140D-02
 Coeff:     -0.168D-01-0.106D-01 0.379D-01 0.465D-01-0.831D-01-0.126D+00
 Coeff:      0.184D+00 0.963D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=1.81D-06 DE= 6.37D-12 OVMax= 3.25D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.73D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.46D+00  1.77D+00
                    CP:  1.18D+00  1.26D+00
 E= -2747.58222289951     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58222289952     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-13 BMatP= 2.99D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-05 0.237D-04 0.163D-04-0.128D-03-0.179D-03 0.137D-03
 Coeff-Com:  0.344D-03 0.114D-03-0.901D-03-0.186D-02 0.382D-02 0.967D-02
 Coeff-Com: -0.120D-01-0.225D-01 0.241D-01 0.409D-01-0.431D-01-0.240D+00
 Coeff-Com:  0.972D-02 0.123D+01
 Coeff:      0.478D-05 0.237D-04 0.163D-04-0.128D-03-0.179D-03 0.137D-03
 Coeff:      0.344D-03 0.114D-03-0.901D-03-0.186D-02 0.382D-02 0.967D-02
 Coeff:     -0.120D-01-0.225D-01 0.241D-01 0.409D-01-0.431D-01-0.240D+00
 Coeff:      0.972D-02 0.123D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.40D-09 MaxDP=1.56D-06 DE=-1.27D-11 OVMax= 4.91D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.49D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.47D+00  1.76D+00
                    CP:  1.23D+00  1.52D+00  8.73D-01
 E= -2747.58222289957     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 9.91D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58222289957     IErMin=20 ErrMin= 9.91D-09
 ErrMax= 9.91D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 1.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-04-0.890D-04-0.612D-05 0.278D-03 0.217D-03-0.437D-03
 Coeff-Com: -0.346D-03 0.608D-04-0.122D-02 0.220D-02 0.136D-01 0.792D-03
 Coeff-Com: -0.361D-01-0.303D-01 0.754D-01 0.113D+00-0.168D+00-0.816D+00
 Coeff-Com: -0.386D+00 0.223D+01
 Coeff:     -0.300D-04-0.890D-04-0.612D-05 0.278D-03 0.217D-03-0.437D-03
 Coeff:     -0.346D-03 0.608D-04-0.122D-02 0.220D-02 0.136D-01 0.792D-03
 Coeff:     -0.361D-01-0.303D-01 0.754D-01 0.113D+00-0.168D+00-0.816D+00
 Coeff:     -0.386D+00 0.223D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-08 MaxDP=1.11D-06 DE=-5.64D-11 OVMax= 1.13D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.29D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.49D+00  1.78D+00
                    CP:  1.26D+00  1.61D+00  1.43D+00  2.31D+00
 E= -2747.58222289951     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 5.12D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58222289957     IErMin=20 ErrMin= 5.12D-09
 ErrMax= 5.12D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.74D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.69D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.47D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.48D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.80D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.878D-04 0.347D-03 0.112D-02-0.269D-02-0.750D-02 0.843D-02
 Coeff-Com:  0.188D-01-0.150D-01-0.327D-01 0.206D-01 0.162D+00-0.364D-01
 Coeff-Com: -0.647D+00-0.234D-01 0.155D+01
 Coeff:     -0.878D-04 0.347D-03 0.112D-02-0.269D-02-0.750D-02 0.843D-02
 Coeff:      0.188D-01-0.150D-01-0.327D-01 0.206D-01 0.162D+00-0.364D-01
 Coeff:     -0.647D+00-0.234D-01 0.155D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.53D-06 DE= 5.37D-11 OVMax= 8.62D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.90D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.50D+00  1.79D+00
                    CP:  1.29D+00  1.60D+00  1.40D+00  3.00D+00  1.85D+00
 E= -2747.58222289951     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.92D-09 at cycle  31 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58222289957     IErMin=16 ErrMin= 1.92D-09
 ErrMax= 1.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 4.04D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.11D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.283D-03 0.182D-03-0.222D-02-0.343D-02 0.666D-02 0.876D-02
 Coeff-Com: -0.834D-02-0.148D-01-0.931D-03 0.638D-01 0.141D+00-0.187D+00
 Coeff-Com: -0.365D+00 0.372D+00 0.989D+00
 Coeff:      0.283D-03 0.182D-03-0.222D-02-0.343D-02 0.666D-02 0.876D-02
 Coeff:     -0.834D-02-0.148D-01-0.931D-03 0.638D-01 0.141D+00-0.187D+00
 Coeff:     -0.365D+00 0.372D+00 0.989D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.36D-09 MaxDP=6.77D-07 DE= 1.82D-12 OVMax= 3.30D-07

 Error on total polarization charges =  0.01438
 SCF Done:  E(UBHandHLYP) =  -2747.58222290     A.U. after   31 cycles
            NFock= 31  Conv=0.44D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739305188575D+03 PE=-9.682852809110D+03 EE= 2.608166232591D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 16:01:49 2021, MaxMem=  4294967296 cpu:      4580.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15323145D+03


 **** Warning!!: The largest beta MO coefficient is  0.15171265D+03

 Leave Link  801 at Wed Jul 21 16:01:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 16:01:51 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 16:01:51 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 16:06:27 2021, MaxMem=  4294967296 cpu:      4385.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.51D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.22D+00 4.89D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.41D-01 1.52D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.13D-03 6.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-05 7.72D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-07 4.00D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-09 3.95D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-11 3.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.68D-13 2.83D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.15D-15 3.29D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-15 6.18D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 7.48D-16 3.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 16:25:12 2021, MaxMem=  4294967296 cpu:     17969.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41941-102.74557 -39.82198 -34.88910 -34.87773
 Alpha  occ. eigenvalues --  -34.84978 -19.80416 -19.79268 -19.76196 -19.74301
 Alpha  occ. eigenvalues --  -14.88791 -14.87867 -10.79731 -10.78507 -10.68991
 Alpha  occ. eigenvalues --  -10.68404 -10.61826 -10.61664  -9.82344  -7.47373
 Alpha  occ. eigenvalues --   -7.47112  -7.47098  -4.80437  -3.26007  -3.23838
 Alpha  occ. eigenvalues --   -3.18188  -1.32332  -1.30616  -1.23449  -1.21448
 Alpha  occ. eigenvalues --   -1.09934  -1.08769  -0.91561  -0.90918  -0.86369
 Alpha  occ. eigenvalues --   -0.80601  -0.79677  -0.77391  -0.75739  -0.66950
 Alpha  occ. eigenvalues --   -0.65689  -0.64894  -0.64113  -0.63733  -0.62010
 Alpha  occ. eigenvalues --   -0.60926  -0.60341  -0.59078  -0.58849  -0.57572
 Alpha  occ. eigenvalues --   -0.55875  -0.54662  -0.54332  -0.53764  -0.52239
 Alpha  occ. eigenvalues --   -0.51520  -0.49760  -0.49055  -0.48578  -0.48073
 Alpha  occ. eigenvalues --   -0.47106  -0.46661  -0.44924  -0.44281  -0.43611
 Alpha  occ. eigenvalues --   -0.42443  -0.40107  -0.39767  -0.35143  -0.34127
 Alpha  occ. eigenvalues --   -0.34035
 Alpha virt. eigenvalues --   -0.00464   0.00221   0.00818   0.01566   0.01994
 Alpha virt. eigenvalues --    0.02064   0.03156   0.03725   0.04386   0.05268
 Alpha virt. eigenvalues --    0.05494   0.06108   0.06651   0.06989   0.07228
 Alpha virt. eigenvalues --    0.07690   0.08329   0.09053   0.09407   0.09558
 Alpha virt. eigenvalues --    0.09916   0.10367   0.11112   0.11204   0.11904
 Alpha virt. eigenvalues --    0.12278   0.12887   0.12971   0.13591   0.13788
 Alpha virt. eigenvalues --    0.14229   0.14649   0.15072   0.15163   0.16089
 Alpha virt. eigenvalues --    0.16137   0.16612   0.16910   0.17413   0.17654
 Alpha virt. eigenvalues --    0.18099   0.18433   0.18828   0.19385   0.19663
 Alpha virt. eigenvalues --    0.20002   0.20428   0.21173   0.21667   0.22417
 Alpha virt. eigenvalues --    0.22539   0.22832   0.24118   0.24414   0.24584
 Alpha virt. eigenvalues --    0.25185   0.25400   0.26148   0.26780   0.27081
 Alpha virt. eigenvalues --    0.27351   0.27509   0.28063   0.28259   0.29035
 Alpha virt. eigenvalues --    0.29486   0.30583   0.30850   0.31175   0.31978
 Alpha virt. eigenvalues --    0.32572   0.33391   0.33811   0.34066   0.34613
 Alpha virt. eigenvalues --    0.34788   0.35126   0.35455   0.36821   0.37678
 Alpha virt. eigenvalues --    0.38094   0.38581   0.39338   0.41380   0.41634
 Alpha virt. eigenvalues --    0.41827   0.42486   0.43055   0.44285   0.44532
 Alpha virt. eigenvalues --    0.45468   0.45738   0.46811   0.47333   0.48200
 Alpha virt. eigenvalues --    0.49218   0.50180   0.51617   0.52903   0.54074
 Alpha virt. eigenvalues --    0.55730   0.57226   0.58777   0.59233   0.61202
 Alpha virt. eigenvalues --    0.62419   0.65648   0.72613   0.73459   0.74706
 Alpha virt. eigenvalues --    0.75996   0.76533   0.78427   0.79346   0.80554
 Alpha virt. eigenvalues --    0.80863   0.82248   0.83629   0.84462   0.84949
 Alpha virt. eigenvalues --    0.85610   0.87047   0.87841   0.88814   0.89561
 Alpha virt. eigenvalues --    0.92021   0.93102   0.95388   0.98351   1.00145
 Alpha virt. eigenvalues --    1.01688   1.02105   1.03571   1.04455   1.05471
 Alpha virt. eigenvalues --    1.06654   1.07503   1.07945   1.09206   1.09860
 Alpha virt. eigenvalues --    1.11269   1.11355   1.12070   1.12873   1.13963
 Alpha virt. eigenvalues --    1.14933   1.15312   1.17946   1.19474   1.21350
 Alpha virt. eigenvalues --    1.22271   1.23082   1.24483   1.25303   1.26056
 Alpha virt. eigenvalues --    1.27497   1.28207   1.28956   1.30819   1.31400
 Alpha virt. eigenvalues --    1.34174   1.34554   1.38859   1.38958   1.41073
 Alpha virt. eigenvalues --    1.42067   1.43046   1.43915   1.44963   1.45746
 Alpha virt. eigenvalues --    1.49811   1.51252   1.52218   1.54052   1.56531
 Alpha virt. eigenvalues --    1.58483   1.59323   1.61250   1.62350   1.63671
 Alpha virt. eigenvalues --    1.64071   1.67385   1.69501   1.70668   1.73133
 Alpha virt. eigenvalues --    1.74770   1.80546   1.82022   1.83193   1.84531
 Alpha virt. eigenvalues --    1.84625   1.87565   1.90134   1.90499   1.91500
 Alpha virt. eigenvalues --    1.93258   1.96021   1.96784   1.97359   1.98914
 Alpha virt. eigenvalues --    2.01380   2.02154   2.02368   2.04241   2.05592
 Alpha virt. eigenvalues --    2.07042   2.08953   2.09996   2.12674   2.13657
 Alpha virt. eigenvalues --    2.15792   2.16350   2.17830   2.18849   2.21351
 Alpha virt. eigenvalues --    2.23875   2.24150   2.25301   2.25954   2.27370
 Alpha virt. eigenvalues --    2.31330   2.33800   2.35119   2.36617   2.38234
 Alpha virt. eigenvalues --    2.40844   2.42827   2.43553   2.44654   2.46142
 Alpha virt. eigenvalues --    2.46936   2.47633   2.49147   2.49255   2.49657
 Alpha virt. eigenvalues --    2.52121   2.52404   2.53825   2.54409   2.55689
 Alpha virt. eigenvalues --    2.58135   2.59236   2.59968   2.64049   2.66412
 Alpha virt. eigenvalues --    2.67943   2.69890   2.70430   2.72834   2.73339
 Alpha virt. eigenvalues --    2.75497   2.76342   2.78121   2.79991   2.81155
 Alpha virt. eigenvalues --    2.82910   2.83583   2.84474   2.85145   2.86370
 Alpha virt. eigenvalues --    2.86760   2.89108   2.91048   2.91618   2.91745
 Alpha virt. eigenvalues --    2.99985   3.00901   3.01212   3.02075   3.04542
 Alpha virt. eigenvalues --    3.06044   3.07085   3.08620   3.10648   3.13593
 Alpha virt. eigenvalues --    3.17208   3.18342   3.23603   3.23998   3.35565
 Alpha virt. eigenvalues --    3.37007   3.40753   3.40924   3.48917   3.50266
 Alpha virt. eigenvalues --    3.52513   3.53482   3.60387   3.60641   3.63158
 Alpha virt. eigenvalues --    3.64117   3.67201   3.67516   3.73033   3.74654
 Alpha virt. eigenvalues --    4.05119   4.08705   4.21030   4.50274   4.51965
 Alpha virt. eigenvalues --    4.55337   4.59013   4.61352   4.66417   4.69377
 Alpha virt. eigenvalues --    4.73582   4.73957   4.85318   4.92053   4.94175
 Alpha virt. eigenvalues --    4.99886  40.82384
  Beta  occ. eigenvalues -- -325.41900-102.74510 -39.79315 -34.85026 -34.84762
  Beta  occ. eigenvalues --  -34.84149 -19.80411 -19.79269 -19.75996 -19.74298
  Beta  occ. eigenvalues --  -14.88597 -14.87620 -10.79736 -10.78503 -10.68994
  Beta  occ. eigenvalues --  -10.68409 -10.61827 -10.61664  -9.82298  -7.47223
  Beta  occ. eigenvalues --   -7.47079  -7.47071  -4.73904  -3.15974  -3.15153
  Beta  occ. eigenvalues --   -3.14800  -1.32197  -1.30613  -1.23171  -1.21440
  Beta  occ. eigenvalues --   -1.09594  -1.08363  -0.91469  -0.90804  -0.85989
  Beta  occ. eigenvalues --   -0.80528  -0.79659  -0.77127  -0.75705  -0.65925
  Beta  occ. eigenvalues --   -0.64936  -0.64571  -0.63706  -0.63055  -0.61113
  Beta  occ. eigenvalues --   -0.60609  -0.58828  -0.58560  -0.57489  -0.54377
  Beta  occ. eigenvalues --   -0.53346  -0.52031  -0.51733  -0.51147  -0.50885
  Beta  occ. eigenvalues --   -0.49469  -0.48686  -0.48490  -0.48134  -0.47400
  Beta  occ. eigenvalues --   -0.46392  -0.44771  -0.44176  -0.43506  -0.42754
  Beta  occ. eigenvalues --   -0.41803  -0.39732  -0.36508  -0.33964  -0.33923
  Beta virt. eigenvalues --   -0.03710  -0.00444   0.00256   0.00870   0.01598
  Beta virt. eigenvalues --    0.02000   0.02077   0.03183   0.03745   0.04405
  Beta virt. eigenvalues --    0.05283   0.05533   0.06112   0.06662   0.07027
  Beta virt. eigenvalues --    0.07242   0.07716   0.08342   0.09098   0.09460
  Beta virt. eigenvalues --    0.09582   0.09927   0.10423   0.11154   0.11221
  Beta virt. eigenvalues --    0.11932   0.12296   0.12934   0.12988   0.13599
  Beta virt. eigenvalues --    0.13806   0.14255   0.14679   0.15093   0.15171
  Beta virt. eigenvalues --    0.16133   0.16371   0.16642   0.16928   0.17425
  Beta virt. eigenvalues --    0.17683   0.18118   0.18446   0.18848   0.19413
  Beta virt. eigenvalues --    0.19688   0.20034   0.20465   0.21269   0.21696
  Beta virt. eigenvalues --    0.22470   0.22559   0.22977   0.24186   0.24458
  Beta virt. eigenvalues --    0.24625   0.25218   0.25465   0.26201   0.26839
  Beta virt. eigenvalues --    0.27115   0.27405   0.27555   0.28123   0.28416
  Beta virt. eigenvalues --    0.29080   0.29547   0.30606   0.30874   0.31197
  Beta virt. eigenvalues --    0.32007   0.32646   0.33431   0.33849   0.34099
  Beta virt. eigenvalues --    0.34624   0.34916   0.35163   0.35501   0.36855
  Beta virt. eigenvalues --    0.37768   0.38133   0.38657   0.39451   0.41478
  Beta virt. eigenvalues --    0.41745   0.41949   0.42542   0.43101   0.44322
  Beta virt. eigenvalues --    0.44564   0.45528   0.45767   0.46873   0.47360
  Beta virt. eigenvalues --    0.48257   0.49372   0.50266   0.51761   0.53009
  Beta virt. eigenvalues --    0.54216   0.55793   0.57395   0.58976   0.59380
  Beta virt. eigenvalues --    0.61375   0.62473   0.66015   0.72747   0.73576
  Beta virt. eigenvalues --    0.74745   0.76034   0.76731   0.78584   0.79403
  Beta virt. eigenvalues --    0.80600   0.80904   0.82280   0.83725   0.84481
  Beta virt. eigenvalues --    0.85053   0.85741   0.87210   0.87968   0.88857
  Beta virt. eigenvalues --    0.89703   0.92082   0.93190   0.95458   0.98449
  Beta virt. eigenvalues --    1.00260   1.01922   1.02312   1.03633   1.04554
  Beta virt. eigenvalues --    1.05571   1.06876   1.07571   1.08062   1.09465
  Beta virt. eigenvalues --    1.09934   1.11403   1.11474   1.12235   1.13037
  Beta virt. eigenvalues --    1.14263   1.15075   1.15442   1.18125   1.19648
  Beta virt. eigenvalues --    1.21489   1.22335   1.23200   1.24532   1.25350
  Beta virt. eigenvalues --    1.26167   1.27547   1.28267   1.28991   1.30854
  Beta virt. eigenvalues --    1.31445   1.34275   1.34674   1.38919   1.39128
  Beta virt. eigenvalues --    1.41142   1.42142   1.43090   1.44050   1.45047
  Beta virt. eigenvalues --    1.45836   1.49882   1.51291   1.52305   1.54112
  Beta virt. eigenvalues --    1.56711   1.58537   1.59447   1.61328   1.62488
  Beta virt. eigenvalues --    1.63769   1.64141   1.67641   1.69605   1.71285
  Beta virt. eigenvalues --    1.73476   1.74963   1.80697   1.82108   1.83395
  Beta virt. eigenvalues --    1.84664   1.84749   1.87729   1.90277   1.90656
  Beta virt. eigenvalues --    1.91590   1.93386   1.96044   1.96851   1.97537
  Beta virt. eigenvalues --    1.98965   2.01499   2.02365   2.02545   2.04436
  Beta virt. eigenvalues --    2.05654   2.07184   2.09062   2.10132   2.12856
  Beta virt. eigenvalues --    2.13991   2.15833   2.16524   2.18162   2.19165
  Beta virt. eigenvalues --    2.21458   2.23985   2.24262   2.25348   2.26011
  Beta virt. eigenvalues --    2.27526   2.31583   2.33991   2.35602   2.36871
  Beta virt. eigenvalues --    2.38592   2.41004   2.43295   2.43845   2.45008
  Beta virt. eigenvalues --    2.46285   2.47036   2.47819   2.49294   2.49404
  Beta virt. eigenvalues --    2.49742   2.52450   2.52670   2.53924   2.54595
  Beta virt. eigenvalues --    2.56139   2.58660   2.59811   2.60562   2.64766
  Beta virt. eigenvalues --    2.66798   2.68179   2.70307   2.70700   2.72985
  Beta virt. eigenvalues --    2.73555   2.75721   2.76629   2.78346   2.80422
  Beta virt. eigenvalues --    2.81544   2.83209   2.83663   2.84536   2.85278
  Beta virt. eigenvalues --    2.86505   2.86985   2.89250   2.91493   2.91818
  Beta virt. eigenvalues --    2.94605   3.00328   3.01069   3.01344   3.02140
  Beta virt. eigenvalues --    3.05234   3.06447   3.07374   3.09892   3.11118
  Beta virt. eigenvalues --    3.14042   3.17633   3.18635   3.23651   3.24068
  Beta virt. eigenvalues --    3.35587   3.37379   3.40780   3.40930   3.48990
  Beta virt. eigenvalues --    3.50309   3.52661   3.53655   3.60391   3.60647
  Beta virt. eigenvalues --    3.63171   3.64133   3.67215   3.67585   3.73106
  Beta virt. eigenvalues --    3.74752   4.05997   4.10051   4.22687   4.50368
  Beta virt. eigenvalues --    4.52039   4.55420   4.59107   4.61396   4.66489
  Beta virt. eigenvalues --    4.69455   4.73651   4.74028   4.85431   4.92097
  Beta virt. eigenvalues --    4.94219   4.99994  40.84318
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.800015  -0.984132   0.327483   0.464010   0.454464   0.296834
     2  C   -0.984132   8.305644   0.085968  -0.117427  -0.110966  -0.685652
     3  H    0.327483   0.085968   0.621074  -0.057572  -0.047158  -0.035806
     4  H    0.464010  -0.117427  -0.057572   0.517203  -0.011912   0.010032
     5  H    0.454464  -0.110966  -0.047158  -0.011912   0.513390   0.017647
     6  N    0.296834  -0.685652  -0.035806   0.010032   0.017647   7.483409
     7  H   -0.000745  -0.040483   0.000609   0.000668  -0.001749   0.319946
     8  H    0.010758  -0.051511  -0.001281   0.003542   0.001248   0.330868
     9  C    0.314381  -1.035117  -0.115533   0.022628   0.026652   0.263637
    10  H   -0.150714   0.714487   0.032929  -0.025526  -0.017590  -0.164731
    11  O    0.005893  -0.107678  -0.004811   0.001748   0.008813   0.010494
    12  H    0.006706   0.011267  -0.001038   0.002766   0.000235   0.007402
    13  O   -0.029489  -0.100893   0.010530  -0.001213  -0.000499  -0.002236
    14  H    0.000134  -0.002291   0.000349   0.000151  -0.000045  -0.000328
    15  C   -0.002501   0.006219   0.001734  -0.000521  -0.000021  -0.031122
    16  N    0.028695  -0.098489  -0.032380   0.005208   0.001988   0.103772
    17  H   -0.001103   0.002848  -0.000032  -0.000221   0.000027  -0.001897
    18  H    0.002424  -0.001716   0.004456  -0.001460  -0.000024  -0.008596
    19  O   -0.003055  -0.000101  -0.002067  -0.000198  -0.000009   0.014069
    20  C    0.017784  -0.033842   0.031890   0.002722  -0.002010   0.062300
    21  H    0.000222  -0.000369   0.000114   0.000026  -0.000012   0.000335
    22  C   -0.000777   0.017044  -0.010890   0.000001   0.000354  -0.040954
    23  H   -0.011914   0.021871  -0.038162   0.001357   0.002661   0.006349
    24  O   -0.000077  -0.000292   0.000265   0.000009  -0.000013  -0.000391
    25  H    0.001649  -0.005790   0.003960   0.000233  -0.000293   0.002785
    26  H   -0.000304   0.001187  -0.000210  -0.000009   0.000005  -0.000841
    27  Cu  -0.144253   0.447817   0.081279  -0.007919  -0.008920  -0.440065
    28  Cl  -0.001066  -0.027995  -0.003307   0.000217   0.000436  -0.015934
               7          8          9         10         11         12
     1  C   -0.000745   0.010758   0.314381  -0.150714   0.005893   0.006706
     2  C   -0.040483  -0.051511  -1.035117   0.714487  -0.107678   0.011267
     3  H    0.000609  -0.001281  -0.115533   0.032929  -0.004811  -0.001038
     4  H    0.000668   0.003542   0.022628  -0.025526   0.001748   0.002766
     5  H   -0.001749   0.001248   0.026652  -0.017590   0.008813   0.000235
     6  N    0.319946   0.330868   0.263637  -0.164731   0.010494   0.007402
     7  H    0.324851  -0.021921   0.001269  -0.005202  -0.000190   0.001760
     8  H   -0.021921   0.355894   0.013846   0.000045  -0.001332   0.000195
     9  C    0.001269   0.013846   5.666270  -0.191715   0.308538  -0.030002
    10  H   -0.005202   0.000045  -0.191715   0.579111   0.002911  -0.014211
    11  O   -0.000190  -0.001332   0.308538   0.002911   8.059313   0.221697
    12  H    0.001760   0.000195  -0.030002  -0.014211   0.221697   0.352045
    13  O    0.005849   0.000057   0.442135   0.002242  -0.070515   0.010341
    14  H    0.001720  -0.000303  -0.002262  -0.000231   0.000070   0.000024
    15  C   -0.003594   0.001205   0.002824   0.000810  -0.000128  -0.000014
    16  N   -0.001910   0.001673   0.121582  -0.003973   0.001819   0.001056
    17  H   -0.000489   0.000298   0.000455   0.000179  -0.000028  -0.000001
    18  H   -0.001585  -0.003016  -0.003968   0.000526   0.000301  -0.000083
    19  O   -0.000111   0.000869   0.009410   0.000030   0.000052   0.000205
    20  C    0.014486  -0.000822  -0.068023  -0.005206   0.000791   0.000525
    21  H   -0.000065   0.000146   0.000256  -0.000036  -0.000002   0.000004
    22  C   -0.006952   0.001664   0.028735   0.002830  -0.000512  -0.000078
    23  H   -0.001740   0.003641   0.047118   0.000244  -0.000855   0.000247
    24  O    0.000142  -0.000037   0.000200  -0.000006  -0.000005   0.000006
    25  H    0.001217  -0.000652  -0.006973  -0.000469   0.000137   0.000011
    26  H   -0.000097   0.000040   0.000027   0.000041  -0.000011   0.000004
    27  Cu  -0.020667  -0.002726  -0.449061   0.051822  -0.019168  -0.008744
    28  Cl   0.016862   0.002612   0.033314  -0.005258   0.000144   0.000302
              13         14         15         16         17         18
     1  C   -0.029489   0.000134  -0.002501   0.028695  -0.001103   0.002424
     2  C   -0.100893  -0.002291   0.006219  -0.098489   0.002848  -0.001716
     3  H    0.010530   0.000349   0.001734  -0.032380  -0.000032   0.004456
     4  H   -0.001213   0.000151  -0.000521   0.005208  -0.000221  -0.001460
     5  H   -0.000499  -0.000045  -0.000021   0.001988   0.000027  -0.000024
     6  N   -0.002236  -0.000328  -0.031122   0.103772  -0.001897  -0.008596
     7  H    0.005849   0.001720  -0.003594  -0.001910  -0.000489  -0.001585
     8  H    0.000057  -0.000303   0.001205   0.001673   0.000298  -0.003016
     9  C    0.442135  -0.002262   0.002824   0.121582   0.000455  -0.003968
    10  H    0.002242  -0.000231   0.000810  -0.003973   0.000179   0.000526
    11  O   -0.070515   0.000070  -0.000128   0.001819  -0.000028   0.000301
    12  H    0.010341   0.000024  -0.000014   0.001056  -0.000001  -0.000083
    13  O    8.051324   0.001978  -0.002989   0.000021  -0.000424   0.001596
    14  H    0.001978   0.558170   0.346980  -0.021334  -0.052792   0.001210
    15  C   -0.002989   0.346980   5.655676   0.176770   0.454889   0.015255
    16  N    0.000021  -0.021334   0.176770   7.455136   0.003010   0.324617
    17  H   -0.000424  -0.052792   0.454889   0.003010   0.515556   0.000882
    18  H    0.001596   0.001210   0.015255   0.324617   0.000882   0.331901
    19  O   -0.001946   0.008727  -0.033727   0.042059  -0.000966   0.000295
    20  C   -0.004903   0.057521  -0.635230  -0.539263  -0.098534  -0.052102
    21  H   -0.000174  -0.041966   0.444889   0.015766  -0.012478  -0.000599
    22  C   -0.003427  -0.047576   0.227691   0.227024   0.016802   0.002924
    23  H   -0.002510  -0.001393  -0.004429   0.408931   0.001673  -0.037481
    24  O    0.000550  -0.000657  -0.003382   0.001632   0.000468  -0.001032
    25  H    0.001506   0.027011  -0.111246  -0.161390  -0.025109   0.005284
    26  H   -0.000104  -0.001757   0.004327   0.008057   0.003406  -0.000923
    27  Cu   0.143576  -0.017633  -0.025285  -0.573793   0.005520   0.032183
    28  Cl  -0.010017   0.000446  -0.003506   0.012603  -0.000879   0.000180
              19         20         21         22         23         24
     1  C   -0.003055   0.017784   0.000222  -0.000777  -0.011914  -0.000077
     2  C   -0.000101  -0.033842  -0.000369   0.017044   0.021871  -0.000292
     3  H   -0.002067   0.031890   0.000114  -0.010890  -0.038162   0.000265
     4  H   -0.000198   0.002722   0.000026   0.000001   0.001357   0.000009
     5  H   -0.000009  -0.002010  -0.000012   0.000354   0.002661  -0.000013
     6  N    0.014069   0.062300   0.000335  -0.040954   0.006349  -0.000391
     7  H   -0.000111   0.014486  -0.000065  -0.006952  -0.001740   0.000142
     8  H    0.000869  -0.000822   0.000146   0.001664   0.003641  -0.000037
     9  C    0.009410  -0.068023   0.000256   0.028735   0.047118   0.000200
    10  H    0.000030  -0.005206  -0.000036   0.002830   0.000244  -0.000006
    11  O    0.000052   0.000791  -0.000002  -0.000512  -0.000855  -0.000005
    12  H    0.000205   0.000525   0.000004  -0.000078   0.000247   0.000006
    13  O   -0.001946  -0.004903  -0.000174  -0.003427  -0.002510   0.000550
    14  H    0.008727   0.057521  -0.041966  -0.047576  -0.001393  -0.000657
    15  C   -0.033727  -0.635230   0.444889   0.227691  -0.004429  -0.003382
    16  N    0.042059  -0.539263   0.015766   0.227024   0.408931   0.001632
    17  H   -0.000966  -0.098534  -0.012478   0.016802   0.001673   0.000468
    18  H    0.000295  -0.052102  -0.000599   0.002924  -0.037481  -0.001032
    19  O    8.040040  -0.126781  -0.001136   0.420627   0.018660  -0.070836
    20  C   -0.126781   7.874573  -0.091800  -1.023037  -0.163872  -0.038574
    21  H   -0.001136  -0.091800   0.514688   0.007867  -0.002073   0.007516
    22  C    0.420627  -1.023037   0.007867   5.710227   0.072833   0.288451
    23  H    0.018660  -0.163872  -0.002073   0.072833   0.416651  -0.003826
    24  O   -0.070836  -0.038574   0.007516   0.288451  -0.003826   8.024471
    25  H   -0.001852   0.685784  -0.012501  -0.197726  -0.027188   0.008980
    26  H    0.008412   0.008170   0.001263  -0.019247   0.005252   0.225360
    27  Cu   0.124342   0.349908  -0.000856  -0.399682  -0.177080  -0.013990
    28  Cl  -0.006590  -0.001352   0.000102  -0.018057   0.003381   0.002663
              25         26         27         28
     1  C    0.001649  -0.000304  -0.144253  -0.001066
     2  C   -0.005790   0.001187   0.447817  -0.027995
     3  H    0.003960  -0.000210   0.081279  -0.003307
     4  H    0.000233  -0.000009  -0.007919   0.000217
     5  H   -0.000293   0.000005  -0.008920   0.000436
     6  N    0.002785  -0.000841  -0.440065  -0.015934
     7  H    0.001217  -0.000097  -0.020667   0.016862
     8  H   -0.000652   0.000040  -0.002726   0.002612
     9  C   -0.006973   0.000027  -0.449061   0.033314
    10  H   -0.000469   0.000041   0.051822  -0.005258
    11  O    0.000137  -0.000011  -0.019168   0.000144
    12  H    0.000011   0.000004  -0.008744   0.000302
    13  O    0.001506  -0.000104   0.143576  -0.010017
    14  H    0.027011  -0.001757  -0.017633   0.000446
    15  C   -0.111246   0.004327  -0.025285  -0.003506
    16  N   -0.161390   0.008057  -0.573793   0.012603
    17  H   -0.025109   0.003406   0.005520  -0.000879
    18  H    0.005284  -0.000923   0.032183   0.000180
    19  O   -0.001852   0.008412   0.124342  -0.006590
    20  C    0.685784   0.008170   0.349908  -0.001352
    21  H   -0.012501   0.001263  -0.000856   0.000102
    22  C   -0.197726  -0.019247  -0.399682  -0.018057
    23  H   -0.027188   0.005252  -0.177080   0.003381
    24  O    0.008980   0.225360  -0.013990   0.002663
    25  H    0.555176  -0.017426   0.058994   0.001957
    26  H   -0.017426   0.342567  -0.014607  -0.000713
    27  Cu   0.058994  -0.014607  29.687511   0.065498
    28  Cl   0.001957  -0.000713   0.065498  17.503148
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.004933  -0.008817  -0.001346   0.001083   0.000873  -0.002840
     2  C   -0.008817  -0.009007  -0.001440  -0.001688   0.000359   0.008216
     3  H   -0.001346  -0.001440  -0.000234   0.000075  -0.000056   0.003262
     4  H    0.001083  -0.001688   0.000075  -0.000153   0.000155  -0.000172
     5  H    0.000873   0.000359  -0.000056   0.000155  -0.000133  -0.000230
     6  N   -0.002840   0.008216   0.003262  -0.000172  -0.000230   0.164291
     7  H    0.000427   0.002440   0.000280  -0.000011  -0.000084  -0.004521
     8  H    0.000979  -0.001024  -0.000385   0.000263  -0.000049  -0.003415
     9  C   -0.003751   0.040182   0.004209  -0.000602  -0.001371  -0.013323
    10  H   -0.002356  -0.000008  -0.000366  -0.000068   0.000142  -0.000522
    11  O    0.000841  -0.001681  -0.000132   0.000064   0.000016   0.000548
    12  H   -0.000534   0.001943   0.000237  -0.000075  -0.000090  -0.000282
    13  O    0.002491  -0.007440  -0.000934   0.000214   0.000081  -0.002116
    14  H   -0.000010   0.000381   0.000079   0.000003  -0.000008   0.000069
    15  C   -0.000743   0.002317   0.000477  -0.000042  -0.000043   0.001128
    16  N    0.004370  -0.012834  -0.001499   0.000074   0.000266  -0.024424
    17  H   -0.000013   0.000078   0.000031  -0.000007  -0.000001  -0.000049
    18  H   -0.000778   0.001235   0.000070  -0.000011  -0.000021   0.002059
    19  O   -0.001789   0.006952   0.000735  -0.000085  -0.000049   0.007000
    20  C    0.001299  -0.001706   0.000561   0.000090  -0.000047  -0.000684
    21  H   -0.000008  -0.000016   0.000001  -0.000002   0.000000   0.000036
    22  C    0.001046  -0.005328  -0.001154   0.000005   0.000145  -0.001887
    23  H    0.000339   0.001086   0.000197  -0.000109   0.000041  -0.003676
    24  O   -0.000058   0.000243   0.000059  -0.000003  -0.000002   0.000015
    25  H   -0.000148   0.000147   0.000039   0.000009  -0.000013   0.000557
    26  H    0.000034  -0.000033  -0.000003   0.000001   0.000001  -0.000087
    27  Cu   0.003981  -0.017380  -0.002108   0.000896   0.000072  -0.027810
    28  Cl   0.001728  -0.004538  -0.000468   0.000106   0.000015  -0.014440
               7          8          9         10         11         12
     1  C    0.000427   0.000979  -0.003751  -0.002356   0.000841  -0.000534
     2  C    0.002440  -0.001024   0.040182  -0.000008  -0.001681   0.001943
     3  H    0.000280  -0.000385   0.004209  -0.000366  -0.000132   0.000237
     4  H   -0.000011   0.000263  -0.000602  -0.000068   0.000064  -0.000075
     5  H   -0.000084  -0.000049  -0.001371   0.000142   0.000016  -0.000090
     6  N   -0.004521  -0.003415  -0.013323  -0.000522   0.000548  -0.000282
     7  H   -0.003723   0.000101  -0.003294   0.000709   0.000015  -0.000057
     8  H    0.000101  -0.002707  -0.000455  -0.000066   0.000007   0.000000
     9  C   -0.003294  -0.000455  -0.041356   0.006119   0.000649  -0.001292
    10  H    0.000709  -0.000066   0.006119   0.002625  -0.000209   0.000445
    11  O    0.000015   0.000007   0.000649  -0.000209  -0.000660  -0.000136
    12  H   -0.000057   0.000000  -0.001292   0.000445  -0.000136   0.000051
    13  O   -0.000173   0.000060   0.004098  -0.000635   0.000233   0.000025
    14  H   -0.000141  -0.000111  -0.000399   0.000035  -0.000002  -0.000003
    15  C   -0.000103  -0.000292  -0.001045   0.000089  -0.000002   0.000000
    16  N    0.000231   0.002752   0.003497  -0.000540   0.000022  -0.000040
    17  H   -0.000012   0.000005  -0.000055   0.000004   0.000000   0.000000
    18  H    0.000039  -0.000296   0.000286   0.000008  -0.000013   0.000011
    19  O   -0.000216  -0.000309  -0.002603   0.000195  -0.000043  -0.000002
    20  C    0.000006  -0.000459  -0.002009  -0.000009   0.000018  -0.000016
    21  H    0.000014   0.000000   0.000038  -0.000002   0.000000   0.000000
    22  C    0.000517   0.000971   0.003888  -0.000248   0.000001  -0.000004
    23  H   -0.000135   0.000415  -0.002281   0.000161   0.000065  -0.000072
    24  O   -0.000010  -0.000005  -0.000145   0.000006   0.000000   0.000000
    25  H    0.000011  -0.000115   0.000125  -0.000005  -0.000004   0.000005
    26  H   -0.000006   0.000009  -0.000061   0.000002   0.000000  -0.000001
    27  Cu   0.003933   0.000744   0.011637  -0.002797   0.000093   0.000078
    28  Cl   0.000096   0.000210  -0.001199   0.000032   0.000110  -0.000042
              13         14         15         16         17         18
     1  C    0.002491  -0.000010  -0.000743   0.004370  -0.000013  -0.000778
     2  C   -0.007440   0.000381   0.002317  -0.012834   0.000078   0.001235
     3  H   -0.000934   0.000079   0.000477  -0.001499   0.000031   0.000070
     4  H    0.000214   0.000003  -0.000042   0.000074  -0.000007  -0.000011
     5  H    0.000081  -0.000008  -0.000043   0.000266  -0.000001  -0.000021
     6  N   -0.002116   0.000069   0.001128  -0.024424  -0.000049   0.002059
     7  H   -0.000173  -0.000141  -0.000103   0.000231  -0.000012   0.000039
     8  H    0.000060  -0.000111  -0.000292   0.002752   0.000005  -0.000296
     9  C    0.004098  -0.000399  -0.001045   0.003497  -0.000055   0.000286
    10  H   -0.000635   0.000035   0.000089  -0.000540   0.000004   0.000008
    11  O    0.000233  -0.000002  -0.000002   0.000022   0.000000  -0.000013
    12  H    0.000025  -0.000003   0.000000  -0.000040   0.000000   0.000011
    13  O   -0.001466  -0.000132  -0.000034   0.002342   0.000007  -0.000250
    14  H   -0.000132  -0.001104  -0.000200   0.000414   0.000058   0.000062
    15  C   -0.000034  -0.000200  -0.013567   0.002808  -0.000101   0.000189
    16  N    0.002342   0.000414   0.002808   0.113525  -0.000147  -0.003305
    17  H    0.000007   0.000058  -0.000101  -0.000147  -0.000159   0.000066
    18  H   -0.000250   0.000062   0.000189  -0.003305   0.000066  -0.001951
    19  O   -0.003132  -0.000277   0.002744  -0.020244   0.000082   0.000837
    20  C   -0.000648  -0.000690   0.010783  -0.013721  -0.000286   0.001399
    21  H    0.000022   0.000338   0.000790  -0.000021  -0.000004   0.000053
    22  C    0.000933   0.002304   0.004065  -0.007531   0.000167  -0.000991
    23  H    0.001179  -0.000061  -0.001683   0.000866  -0.000140   0.000174
    24  O   -0.000033  -0.000002   0.001493  -0.000242   0.000033   0.000087
    25  H   -0.000172  -0.000253   0.000113  -0.000096   0.000114  -0.000005
    26  H    0.000010  -0.000078  -0.001476  -0.000192  -0.000042  -0.000030
    27  Cu   0.002643  -0.000317  -0.005144   0.009645   0.000480  -0.001173
    28  Cl   0.003257  -0.000196  -0.001240   0.012442   0.000045  -0.000551
              19         20         21         22         23         24
     1  C   -0.001789   0.001299  -0.000008   0.001046   0.000339  -0.000058
     2  C    0.006952  -0.001706  -0.000016  -0.005328   0.001086   0.000243
     3  H    0.000735   0.000561   0.000001  -0.001154   0.000197   0.000059
     4  H   -0.000085   0.000090  -0.000002   0.000005  -0.000109  -0.000003
     5  H   -0.000049  -0.000047   0.000000   0.000145   0.000041  -0.000002
     6  N    0.007000  -0.000684   0.000036  -0.001887  -0.003676   0.000015
     7  H   -0.000216   0.000006   0.000014   0.000517  -0.000135  -0.000010
     8  H   -0.000309  -0.000459   0.000000   0.000971   0.000415  -0.000005
     9  C   -0.002603  -0.002009   0.000038   0.003888  -0.002281  -0.000145
    10  H    0.000195  -0.000009  -0.000002  -0.000248   0.000161   0.000006
    11  O   -0.000043   0.000018   0.000000   0.000001   0.000065   0.000000
    12  H   -0.000002  -0.000016   0.000000  -0.000004  -0.000072   0.000000
    13  O   -0.003132  -0.000648   0.000022   0.000933   0.001179  -0.000033
    14  H   -0.000277  -0.000690   0.000338   0.002304  -0.000061  -0.000002
    15  C    0.002744   0.010783   0.000790   0.004065  -0.001683   0.001493
    16  N   -0.020244  -0.013721  -0.000021  -0.007531   0.000866  -0.000242
    17  H    0.000082  -0.000286  -0.000004   0.000167  -0.000140   0.000033
    18  H    0.000837   0.001399   0.000053  -0.000991   0.000174   0.000087
    19  O    0.104296  -0.004398   0.000203  -0.005263  -0.002012   0.001000
    20  C   -0.004398  -0.009982  -0.000615   0.017465  -0.001432  -0.001920
    21  H    0.000203  -0.000615  -0.000015  -0.000655  -0.000097   0.000135
    22  C   -0.005263   0.017465  -0.000655  -0.033616   0.002569  -0.003788
    23  H   -0.002012  -0.001432  -0.000097   0.002569  -0.003722  -0.000405
    24  O    0.001000  -0.001920   0.000135  -0.003788  -0.000405   0.004579
    25  H    0.000360   0.000415   0.000141   0.001771   0.000339   0.000159
    26  H   -0.000339   0.001217  -0.000120   0.001842   0.000034  -0.001534
    27  Cu  -0.034760  -0.001402  -0.000225   0.021875   0.004360  -0.000269
    28  Cl  -0.012176  -0.004413  -0.000040   0.008108   0.001157  -0.000233
              25         26         27         28
     1  C   -0.000148   0.000034   0.003981   0.001728
     2  C    0.000147  -0.000033  -0.017380  -0.004538
     3  H    0.000039  -0.000003  -0.002108  -0.000468
     4  H    0.000009   0.000001   0.000896   0.000106
     5  H   -0.000013   0.000001   0.000072   0.000015
     6  N    0.000557  -0.000087  -0.027810  -0.014440
     7  H    0.000011  -0.000006   0.003933   0.000096
     8  H   -0.000115   0.000009   0.000744   0.000210
     9  C    0.000125  -0.000061   0.011637  -0.001199
    10  H   -0.000005   0.000002  -0.002797   0.000032
    11  O   -0.000004   0.000000   0.000093   0.000110
    12  H    0.000005  -0.000001   0.000078  -0.000042
    13  O   -0.000172   0.000010   0.002643   0.003257
    14  H   -0.000253  -0.000078  -0.000317  -0.000196
    15  C    0.000113  -0.001476  -0.005144  -0.001240
    16  N   -0.000096  -0.000192   0.009645   0.012442
    17  H    0.000114  -0.000042   0.000480   0.000045
    18  H   -0.000005  -0.000030  -0.001173  -0.000551
    19  O    0.000360  -0.000339  -0.034760  -0.012176
    20  C    0.000415   0.001217  -0.001402  -0.004413
    21  H    0.000141  -0.000120  -0.000225  -0.000040
    22  C    0.001771   0.001842   0.021875   0.008108
    23  H    0.000339   0.000034   0.004360   0.001157
    24  O    0.000159  -0.001534  -0.000269  -0.000233
    25  H   -0.000023   0.000065  -0.002935  -0.000454
    26  H    0.000065   0.001684   0.000606   0.000085
    27  Cu  -0.002935   0.000606   0.813719  -0.004105
    28  Cl  -0.000454   0.000085  -0.004105   0.068305
 Mulliken charges and spin densities:
               1          2
     1  C   -0.401324   0.001232
     2  C   -0.209608  -0.007361
     3  H    0.147608   0.000187
     4  H    0.191456   0.000008
     5  H    0.173299  -0.000032
     6  N   -0.501329   0.086703
     7  H    0.418123  -0.003665
     8  H    0.355000  -0.003174
     9  C    0.599375  -0.000511
    10  H    0.196663   0.002740
    11  O   -0.417484  -0.000201
    12  H    0.437371   0.000148
    13  O   -0.440366   0.000429
    14  H    0.186076  -0.000240
    15  C   -0.481576   0.001283
    16  N   -0.508888   0.068420
    17  H    0.188942   0.000153
    18  H    0.388551  -0.002801
    19  O   -0.438424   0.036709
    20  C   -0.221104  -0.011183
    21  H    0.170874  -0.000045
    22  C    0.743839   0.007209
    23  H    0.461654  -0.002843
    24  O   -0.427594  -0.000841
    25  H    0.213931   0.000146
    26  H    0.448128   0.001588
    27  Cu   0.275998   0.774337
    28  Cl  -0.549191   0.051605
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.111039   0.001394
     2  C   -0.012945  -0.004621
     6  N    0.271794   0.079863
     9  C    0.599375  -0.000511
    11  O    0.019887  -0.000053
    13  O   -0.440366   0.000429
    15  C    0.064316   0.001151
    16  N    0.341317   0.062777
    19  O   -0.438424   0.036709
    20  C   -0.007172  -0.011037
    22  C    0.743839   0.007209
    24  O    0.020534   0.000747
    27  Cu   0.275998   0.774337
    28  Cl  -0.549191   0.051605
 APT charges:
               1
     1  C    0.034498
     2  C    0.272024
     3  H    0.006134
     4  H    0.017333
     5  H    0.025375
     6  N   -0.692437
     7  H    0.270881
     8  H    0.234581
     9  C    1.556888
    10  H   -0.010903
    11  O   -0.968413
    12  H    0.435940
    13  O   -1.156872
    14  H    0.022140
    15  C    0.035574
    16  N   -0.712884
    17  H    0.021458
    18  H    0.254761
    19  O   -1.158232
    20  C    0.259109
    21  H    0.028784
    22  C    1.606696
    23  H    0.253131
    24  O   -0.974344
    25  H    0.003451
    26  H    0.450699
    27  Cu   1.822446
    28  Cl  -0.937817
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.083340
     2  C    0.261121
     6  N   -0.186975
     9  C    1.556888
    11  O   -0.532473
    13  O   -1.156872
    15  C    0.107956
    16  N   -0.204992
    19  O   -1.158232
    20  C    0.262560
    22  C    1.606696
    24  O   -0.523645
    27  Cu   1.822446
    28  Cl  -0.937817
 Electronic spatial extent (au):  <R**2>=           3810.7475
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.6494    Y=            -16.9810    Z=             -6.5384  Tot=             18.2079
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.9755   YY=           -101.2063   ZZ=            -93.1404
   XY=            -10.6812   XZ=              7.7145   YZ=              3.4693
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             48.7986   YY=            -28.4322   ZZ=            -20.3664
   XY=            -10.6812   XZ=              7.7145   YZ=              3.4693
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -22.2231  YYY=            -87.0347  ZZZ=            -36.4585  XYY=              8.1035
  XXY=            -77.5333  XXZ=              1.3741  XZZ=              7.3220  YZZ=            -21.7775
  YYZ=              8.2024  XYZ=             -8.8715
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1713.3421 YYYY=          -1195.9722 ZZZZ=           -704.6494 XXXY=           -120.8680
 XXXZ=             53.6886 YYYX=            -23.7595 YYYZ=             43.6127 ZZZX=             48.6427
 ZZZY=             18.0033 XXYY=           -585.5511 XXZZ=           -574.3380 YYZZ=           -292.2063
 XXYZ=            -50.5781 YYXZ=             17.7243 ZZXY=            -28.6064
 N-N= 1.587799165045D+03 E-N=-9.682852808997D+03  KE= 2.739305188575D+03
  Exact polarizability: 171.877  -2.449 152.010   3.573   2.388 139.296
 Approx polarizability: 147.030  -3.339 133.518   3.828   1.375 126.619
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00001      -0.00913      -0.00326      -0.00305
     2  C(13)             -0.00186      -2.08562      -0.74420      -0.69569
     3  H(1)              -0.00003      -0.12600      -0.04496      -0.04203
     4  H(1)              -0.00001      -0.04798      -0.01712      -0.01600
     5  H(1)               0.00003       0.12086       0.04313       0.04031
     6  N(14)              0.08662      27.98571       9.98600       9.33503
     7  H(1)              -0.00171      -7.62265      -2.71995      -2.54264
     8  H(1)              -0.00144      -6.44431      -2.29949      -2.14959
     9  C(13)              0.00104       1.16726       0.41651       0.38936
    10  H(1)               0.00132       5.90928       2.10858       1.97112
    11  O(17)             -0.00019       0.11696       0.04173       0.03901
    12  H(1)               0.00003       0.11570       0.04129       0.03859
    13  O(17)              0.00005      -0.02986      -0.01066      -0.00996
    14  H(1)              -0.00003      -0.11553      -0.04123      -0.03854
    15  C(13)             -0.00013      -0.14107      -0.05034      -0.04705
    16  N(14)              0.06791      21.94212       7.82949       7.31910
    17  H(1)               0.00005       0.20545       0.07331       0.06853
    18  H(1)              -0.00124      -5.53729      -1.97584      -1.84704
    19  O(17)              0.07125     -43.19275     -15.41225     -14.40755
    20  C(13)             -0.00195      -2.19288      -0.78247      -0.73146
    21  H(1)               0.00007       0.29769       0.10622       0.09930
    22  C(13)             -0.00271      -3.04248      -1.08563      -1.01486
    23  H(1)              -0.00149      -6.67245      -2.38090      -2.22569
    24  O(17)              0.00614      -3.71988      -1.32735      -1.24082
    25  H(1)               0.00043       1.93450       0.69028       0.64528
    26  H(1)               0.00050       2.21582       0.79066       0.73912
    27  Cu(63)            -0.01432     -16.98796      -6.06173      -5.66657
    28  Cl(35)             0.03166      13.88328       4.95390       4.63096
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001505      0.001079     -0.002584
     2   Atom        0.010756     -0.005496     -0.005260
     3   Atom       -0.000197      0.003444     -0.003247
     4   Atom        0.000677      0.000843     -0.001520
     5   Atom        0.001232      0.000221     -0.001453
     6   Atom        0.094006     -0.084062     -0.009943
     7   Atom        0.003296     -0.000739     -0.002557
     8   Atom       -0.002656     -0.006051      0.008707
     9   Atom        0.006085     -0.006933      0.000848
    10   Atom        0.005326     -0.002841     -0.002485
    11   Atom        0.002633     -0.002339     -0.000293
    12   Atom        0.001996     -0.001305     -0.000690
    13   Atom        0.006748     -0.011993      0.005245
    14   Atom        0.004586     -0.003389     -0.001198
    15   Atom        0.004193     -0.001887     -0.002306
    16   Atom       -0.020433      0.085597     -0.065164
    17   Atom        0.001565     -0.000933     -0.000632
    18   Atom       -0.008967      0.003155      0.005812
    19   Atom        0.049488     -0.095671      0.046182
    20   Atom        0.007376     -0.002151     -0.005225
    21   Atom        0.002751     -0.001321     -0.001430
    22   Atom        0.007394     -0.005090     -0.002304
    23   Atom       -0.009079      0.020085     -0.011006
    24   Atom        0.009135     -0.005124     -0.004011
    25   Atom        0.001618      0.001302     -0.002920
    26   Atom        0.001962     -0.001080     -0.000882
    27   Atom        0.738703      0.662194     -1.400897
    28   Atom       -0.143948      0.253797     -0.109849
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003958      0.000272     -0.000048
     2   Atom        0.005591     -0.002270     -0.000281
     3   Atom        0.004261     -0.000078     -0.000435
     4   Atom        0.002602      0.001222      0.001149
     5   Atom        0.002059     -0.000243     -0.000276
     6   Atom        0.021053      0.120966      0.014697
     7   Atom       -0.007179      0.015737     -0.008689
     8   Atom        0.002479      0.008813      0.013398
     9   Atom        0.002708     -0.005359     -0.000643
    10   Atom        0.000851      0.000761     -0.000252
    11   Atom        0.000799     -0.002303     -0.000492
    12   Atom        0.000468     -0.001337     -0.000173
    13   Atom        0.005896     -0.018728     -0.005284
    14   Atom       -0.000406     -0.004445      0.000229
    15   Atom       -0.001788     -0.002415      0.000926
    16   Atom       -0.092199     -0.021420      0.037271
    17   Atom       -0.001895     -0.002223      0.001171
    18   Atom       -0.008337     -0.003535      0.012729
    19   Atom        0.028717      0.142999      0.014411
    20   Atom       -0.006227      0.003898      0.001708
    21   Atom       -0.001036     -0.000840      0.000193
    22   Atom       -0.009849      0.006918      0.006587
    23   Atom       -0.001212     -0.002602     -0.004849
    24   Atom       -0.002356      0.005243      0.001835
    25   Atom       -0.004056      0.001408     -0.000698
    26   Atom       -0.001077      0.001654     -0.000319
    27   Atom       -0.495374      3.058436      1.348601
    28   Atom        0.068690     -0.023243     -0.138183
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0029    -0.383    -0.137    -0.128 -0.5392  0.5502  0.6376
     1 C(13)  Bbb    -0.0024    -0.323    -0.115    -0.108  0.4267 -0.4743  0.7701
              Bcc     0.0053     0.706     0.252     0.235  0.7261  0.6873  0.0210
 
              Baa    -0.0073    -0.983    -0.351    -0.328 -0.3132  0.9242 -0.2185
     2 C(13)  Bbb    -0.0055    -0.731    -0.261    -0.244  0.0507  0.2460  0.9679
              Bcc     0.0128     1.714     0.612     0.572  0.9483  0.2921 -0.1239
 
              Baa    -0.0034    -1.789    -0.638    -0.597 -0.3582  0.2815  0.8902
     3 H(1)   Bbb    -0.0029    -1.559    -0.556    -0.520  0.7546 -0.4742  0.4536
              Bcc     0.0063     3.348     1.195     1.117  0.5498  0.8342 -0.0425
 
              Baa    -0.0021    -1.102    -0.393    -0.367 -0.4240  0.0217  0.9054
     4 H(1)   Bbb    -0.0018    -0.970    -0.346    -0.324 -0.6122  0.7299 -0.3042
              Bcc     0.0039     2.072     0.739     0.691  0.6674  0.6832  0.2962
 
              Baa    -0.0015    -0.811    -0.289    -0.270 -0.2345  0.4168  0.8782
     5 H(1)   Bbb    -0.0014    -0.724    -0.259    -0.242 -0.5757  0.6684 -0.4710
              Bcc     0.0029     1.535     0.548     0.512  0.7833  0.6160 -0.0832
 
              Baa    -0.0898    -3.462    -1.235    -1.155 -0.5206 -0.2104  0.8275
     6 N(14)  Bbb    -0.0864    -3.334    -1.190    -1.112 -0.1964  0.9727  0.1237
              Bcc     0.1762     6.796     2.425     2.267  0.8309  0.0981  0.5477
 
              Baa    -0.0160    -8.547    -3.050    -2.851 -0.5806  0.1789  0.7943
     7 H(1)   Bbb    -0.0058    -3.105    -1.108    -1.036  0.4571  0.8789  0.1362
              Bcc     0.0218    11.651     4.157     3.886  0.6737 -0.4421  0.5921
 
              Baa    -0.0146    -7.766    -2.771    -2.591  0.2421  0.7983 -0.5515
     8 H(1)   Bbb    -0.0055    -2.953    -1.054    -0.985  0.8991 -0.3982 -0.1817
              Bcc     0.0201    10.719     3.825     3.576  0.3647  0.4519  0.8142
 
              Baa    -0.0075    -1.007    -0.359    -0.336 -0.2201  0.9732 -0.0663
     9 C(13)  Bbb    -0.0023    -0.315    -0.112    -0.105  0.4895  0.1690  0.8555
              Bcc     0.0098     1.321     0.472     0.441  0.8437  0.1559 -0.5136
 
              Baa    -0.0031    -1.663    -0.594    -0.555 -0.1312  0.8569  0.4985
    10 H(1)   Bbb    -0.0024    -1.261    -0.450    -0.421 -0.0293 -0.5060  0.8620
              Bcc     0.0055     2.924     1.043     0.975  0.9909  0.0985  0.0915
 
              Baa    -0.0025     0.179     0.064     0.060 -0.1032  0.9882  0.1135
    11 O(17)  Bbb    -0.0016     0.113     0.040     0.038  0.4883 -0.0490  0.8713
              Bcc     0.0040    -0.292    -0.104    -0.097  0.8665  0.1454 -0.4775
 
              Baa    -0.0014    -0.732    -0.261    -0.244 -0.1692  0.9821 -0.0824
    12 H(1)   Bbb    -0.0012    -0.661    -0.236    -0.221  0.3608  0.1395  0.9221
              Bcc     0.0026     1.393     0.497     0.465  0.9172  0.1263 -0.3780
 
              Baa    -0.0137     0.991     0.354     0.331 -0.3275  0.9429 -0.0607
    13 O(17)  Bbb    -0.0127     0.917     0.327     0.306  0.6265  0.2648  0.7330
              Bcc     0.0264    -1.908    -0.681    -0.637  0.7073  0.2020 -0.6775
 
              Baa    -0.0036    -1.925    -0.687    -0.642  0.4749 -0.0383  0.8792
    14 H(1)   Bbb    -0.0034    -1.819    -0.649    -0.607  0.0575  0.9983  0.0124
              Bcc     0.0070     3.744     1.336     1.249  0.8781 -0.0447 -0.4763
 
              Baa    -0.0032    -0.432    -0.154    -0.144  0.2139 -0.3466  0.9133
    15 C(13)  Bbb    -0.0023    -0.309    -0.110    -0.103  0.3452  0.9014  0.2613
              Bcc     0.0055     0.742     0.265     0.247  0.9138 -0.2594 -0.3124
 
              Baa    -0.0739    -2.852    -1.018    -0.951 -0.4313 -0.4340  0.7910
    16 N(14)  Bbb    -0.0737    -2.842    -1.014    -0.948  0.7571  0.3028  0.5789
              Bcc     0.1476     5.693     2.032     1.899 -0.4907  0.8485  0.1980
 
              Baa    -0.0020    -1.074    -0.383    -0.358  0.5504  0.0628  0.8325
    17 H(1)   Bbb    -0.0019    -1.039    -0.371    -0.347  0.3148  0.9080 -0.2766
              Bcc     0.0040     2.113     0.754     0.705  0.7733 -0.4143 -0.4800
 
              Baa    -0.0138    -7.365    -2.628    -2.457  0.8017  0.5570 -0.2170
    18 H(1)   Bbb    -0.0059    -3.134    -1.118    -1.045  0.5282 -0.4900  0.6935
              Bcc     0.0197    10.499     3.746     3.502 -0.2800  0.6706  0.6870
 
              Baa    -0.1071     7.749     2.765     2.585 -0.5047  0.7656  0.3989
    19 O(17)  Bbb    -0.0870     6.294     2.246     2.099  0.4914  0.6346 -0.5964
              Bcc     0.1941   -14.043    -5.011    -4.684  0.7098  0.1050  0.6966
 
              Baa    -0.0087    -1.166    -0.416    -0.389 -0.3949 -0.5655  0.7240
    20 C(13)  Bbb    -0.0022    -0.302    -0.108    -0.101  0.1945  0.7187  0.6675
              Bcc     0.0109     1.468     0.524     0.490  0.8979 -0.4045  0.1738
 
              Baa    -0.0016    -0.851    -0.304    -0.284  0.2408  0.2494  0.9380
    21 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279  0.1688  0.9409 -0.2935
              Bcc     0.0032     1.687     0.602     0.563  0.9558 -0.2290 -0.1845
 
              Baa    -0.0165    -2.211    -0.789    -0.738  0.4498  0.7057 -0.5475
    22 C(13)  Bbb     0.0030     0.401     0.143     0.134  0.0545  0.5901  0.8055
              Bcc     0.0135     1.810     0.646     0.604  0.8915 -0.3921  0.2269
 
              Baa    -0.0135    -7.191    -2.566    -2.399  0.5324  0.1398  0.8348
    23 H(1)   Bbb    -0.0074    -3.931    -1.403    -1.311  0.8460 -0.0563 -0.5301
              Bcc     0.0208    11.122     3.969     3.710 -0.0271  0.9886 -0.1483
 
              Baa    -0.0081     0.585     0.209     0.195 -0.2995 -0.6639  0.6852
    24 O(17)  Bbb    -0.0031     0.221     0.079     0.074 -0.1394  0.7409  0.6570
              Bcc     0.0111    -0.806    -0.287    -0.269  0.9439 -0.1013  0.3145
 
              Baa    -0.0034    -1.834    -0.654    -0.612 -0.4408 -0.2502  0.8620
    25 H(1)   Bbb    -0.0023    -1.249    -0.446    -0.417  0.5402  0.6930  0.4774
              Bcc     0.0058     3.083     1.100     1.028  0.7169 -0.6761  0.1703
 
              Baa    -0.0017    -0.914    -0.326    -0.305 -0.4714 -0.4069  0.7824
    26 H(1)   Bbb    -0.0013    -0.699    -0.249    -0.233  0.0444  0.8751  0.4819
              Bcc     0.0030     1.613     0.576     0.538  0.8808 -0.2619  0.3945
 
              Baa    -3.9866  -564.429  -201.402  -188.273 -0.5415 -0.2869  0.7902
    27 Cu(63) Bbb     1.0075   142.645    50.899    47.581 -0.3166  0.9403  0.1245
              Bcc     2.9791   421.784   150.503   140.692  0.7788  0.1828  0.6001
 
              Baa    -0.1564    -8.186    -2.921    -2.731  0.1029  0.3020  0.9477
    28 Cl(35) Bbb    -0.1555    -8.137    -2.904    -2.714  0.9822 -0.1814 -0.0489
              Bcc     0.3119    16.323     5.825     5.445  0.1571  0.9359 -0.3153
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Jul 21 16:25:14 2021, MaxMem=  4294967296 cpu:        22.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 21 16:25:23 2021, MaxMem=  4294967296 cpu:       148.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 16:25:23 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 16:29:05 2021, MaxMem=  4294967296 cpu:      3544.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.55485903D-01-6.68085087D+00-2.57242301D+00
 Polarizability= 1.71877463D+02-2.44865355D+00 1.52010037D+02
                 3.57258626D+00 2.38830540D+00 1.39295709D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000598133   -0.000280049    0.000256624
      2        6          -0.000829647    0.000025813    0.000705437
      3        1          -0.000620768    0.000214923    0.000014276
      4        1           0.000059302    0.000048497   -0.000067005
      5        1           0.000213901    0.000098232   -0.000129869
      6        7          -0.002536709    0.000326624    0.002101466
      7        1          -0.000511492    0.000520710   -0.000481733
      8        1          -0.000730555   -0.000187296   -0.000103237
      9        6          -0.000184322    0.000149088   -0.000951047
     10        1           0.000163913   -0.000586120   -0.000136403
     11        8           0.000370899    0.000147797    0.000023944
     12        1           0.000001968    0.000360751   -0.000075496
     13        8          -0.002242410   -0.000943602   -0.001290530
     14        1           0.000286766    0.000057863    0.000068979
     15        6          -0.000509699    0.000101327    0.000528830
     16        7           0.006720966    0.013126185    0.004092807
     17        1           0.000080931   -0.000067931    0.000083256
     18        1           0.001391172    0.002168414    0.000586811
     19        8          -0.003403899   -0.008890569   -0.005996853
     20        6           0.005111797    0.003237642   -0.000474559
     21        1          -0.000171117    0.000040082   -0.000255325
     22        6           0.004150482    0.004724559    0.001518042
     23        1           0.001281948    0.001914787   -0.000016137
     24        8          -0.000440720    0.000037243    0.000664683
     25        1          -0.000944783    0.000266774    0.000665142
     26        1          -0.000060190    0.000088473    0.000023320
     27       29          -0.005696069   -0.015579074   -0.001191002
     28       17          -0.000353534   -0.001121142   -0.000164420
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015579074 RMS     0.003000629
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 16:29:05 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.021138225 RMS     0.002391426
 Search for a local minimum.
 Step number   1 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23914D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00037   0.00038   0.00208   0.00257   0.00342
     Eigenvalues ---    0.00422   0.00528   0.01208   0.01354   0.01516
     Eigenvalues ---    0.01636   0.02115   0.02366   0.03081   0.03478
     Eigenvalues ---    0.03896   0.04034   0.04529   0.04578   0.04727
     Eigenvalues ---    0.04777   0.04814   0.04829   0.04934   0.04952
     Eigenvalues ---    0.05288   0.05512   0.05745   0.05909   0.06293
     Eigenvalues ---    0.06867   0.07414   0.08037   0.08999   0.09553
     Eigenvalues ---    0.10993   0.12107   0.12772   0.13246   0.13378
     Eigenvalues ---    0.14234   0.14689   0.16288   0.16499   0.17009
     Eigenvalues ---    0.17236   0.17361   0.17778   0.19400   0.21165
     Eigenvalues ---    0.24537   0.25046   0.25947   0.29253   0.30639
     Eigenvalues ---    0.30982   0.33557   0.33744   0.35974   0.36215
     Eigenvalues ---    0.36265   0.36324   0.36423   0.36449   0.36485
     Eigenvalues ---    0.37072   0.37147   0.46998   0.47288   0.47488
     Eigenvalues ---    0.47986   0.50374   0.52057   0.55660   0.55870
     Eigenvalues ---    0.85615   0.86709   0.93189
 Eigenvalue     1 is  -3.69D-04 should be greater than     0.000000 Eigenvector:
                          D25       D29       D27       D26       D30
   1                   -0.35959  -0.34652  -0.33975  -0.23302  -0.21994
                          D28       D63       D15       D14       D13
   1                   -0.21317  -0.19632   0.16926   0.15502   0.15130
 RFO step:  Lambda=-4.68543291D-03 EMin=-3.69162561D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.22751279 RMS(Int)=  0.02465776
 Iteration  2 RMS(Cart)=  0.08610991 RMS(Int)=  0.00182217
 Iteration  3 RMS(Cart)=  0.00345528 RMS(Int)=  0.00044505
 Iteration  4 RMS(Cart)=  0.00000308 RMS(Int)=  0.00044505
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044505
 ITry= 1 IFail=0 DXMaxC= 1.19D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88780   0.00018   0.00000  -0.00551  -0.00551   2.88229
    R2        2.04991  -0.00042   0.00000  -0.00926  -0.00926   2.04066
    R3        2.05020  -0.00003   0.00000  -0.00055  -0.00055   2.04965
    R4        2.04885  -0.00008   0.00000  -0.00136  -0.00136   2.04749
    R5        2.78105   0.00339   0.00000   0.00240   0.00240   2.78346
    R6        2.86774   0.00193   0.00000  -0.00550  -0.00550   2.86224
    R7        2.05338   0.00004   0.00000  -0.00097  -0.00097   2.05241
    R8        1.91225  -0.00054   0.00000  -0.00179  -0.00179   1.91046
    R9        1.90932  -0.00031   0.00000  -0.00261  -0.00261   1.90671
   R10        3.85125   0.00614   0.00000   0.00827   0.00827   3.85953
   R11        2.47936  -0.00028   0.00000   0.00044   0.00044   2.47980
   R12        2.28882  -0.00136   0.00000  -0.00108  -0.00108   2.28774
   R13        1.81331   0.00004   0.00000   0.00002   0.00002   1.81333
   R14        2.05139  -0.00010   0.00000  -0.00103  -0.00103   2.05036
   R15        2.04978  -0.00002   0.00000  -0.00018  -0.00018   2.04960
   R16        2.88810   0.00008   0.00000  -0.00162  -0.00162   2.88647
   R17        2.04875  -0.00007   0.00000  -0.00028  -0.00028   2.04847
   R18        1.90758   0.00097   0.00000   0.00001   0.00001   1.90759
   R19        2.77928   0.00171   0.00000   0.00319   0.00317   2.78245
   R20        1.90922   0.00082   0.00000   0.00139   0.00139   1.91061
   R21        3.72318   0.02114   0.00000   0.16888   0.16895   3.89212
   R22        2.29264   0.00997   0.00000   0.01125   0.01116   2.30380
   R23        3.78080   0.00388   0.00000   0.00039   0.00061   3.78141
   R24        2.85047   0.00268   0.00000   0.00992   0.00964   2.86011
   R25        2.05307  -0.00028   0.00000   0.00010   0.00010   2.05317
   R26        2.46041  -0.00081   0.00000  -0.00034  -0.00034   2.46007
   R27        1.81501   0.00001   0.00000   0.00015   0.00015   1.81516
   R28        4.34187   0.00108   0.00000   0.06344   0.06344   4.40531
    A1        1.94607   0.00058   0.00000  -0.03147  -0.03149   1.91459
    A2        1.90891   0.00000   0.00000   0.01415   0.01417   1.92308
    A3        1.93108   0.00004   0.00000   0.00491   0.00477   1.93586
    A4        1.90279  -0.00022   0.00000   0.01756   0.01770   1.92049
    A5        1.89107  -0.00042   0.00000  -0.00424  -0.00442   1.88665
    A6        1.88260  -0.00001   0.00000   0.00014   0.00004   1.88264
    A7        1.94534  -0.00134   0.00000   0.00714   0.00708   1.95242
    A8        1.90745  -0.00102   0.00000  -0.04200  -0.04190   1.86555
    A9        1.89824   0.00078   0.00000   0.01808   0.01815   1.91639
   A10        1.88690   0.00407   0.00000   0.01114   0.01104   1.89795
   A11        1.91848  -0.00096   0.00000  -0.00734  -0.00752   1.91096
   A12        1.90714  -0.00157   0.00000   0.01274   0.01287   1.92001
   A13        1.92446  -0.00277   0.00000  -0.01969  -0.01966   1.90480
   A14        1.91550  -0.00251   0.00000   0.00531   0.00519   1.92068
   A15        1.99804   0.00810   0.00000   0.01109   0.01099   2.00903
   A16        1.84502   0.00111   0.00000   0.00951   0.00957   1.85458
   A17        1.78086  -0.00174   0.00000  -0.01463  -0.01461   1.76624
   A18        1.98876  -0.00273   0.00000   0.00540   0.00526   1.99402
   A19        2.06554  -0.00164   0.00000   0.00034   0.00029   2.06583
   A20        2.13027   0.00341   0.00000   0.00033   0.00028   2.13055
   A21        2.08635  -0.00176   0.00000  -0.00145  -0.00150   2.08485
   A22        1.98440   0.00003   0.00000   0.00041   0.00041   1.98480
   A23        1.90345  -0.00018   0.00000   0.00061   0.00059   1.90403
   A24        1.93885   0.00042   0.00000  -0.00571  -0.00572   1.93312
   A25        1.89595  -0.00001   0.00000  -0.00039  -0.00038   1.89556
   A26        1.90199   0.00026   0.00000  -0.00395  -0.00396   1.89803
   A27        1.88261   0.00011   0.00000   0.00577   0.00577   1.88838
   A28        1.93987  -0.00059   0.00000   0.00399   0.00399   1.94386
   A29        1.91926  -0.00085   0.00000  -0.00612  -0.00567   1.91359
   A30        1.85020  -0.00050   0.00000  -0.00565  -0.00606   1.84414
   A31        1.92589   0.00197   0.00000   0.03090   0.03066   1.95655
   A32        1.91884  -0.00084   0.00000   0.00168   0.00173   1.92057
   A33        1.94796  -0.00080   0.00000  -0.03732  -0.03714   1.91082
   A34        1.89909   0.00105   0.00000   0.01858   0.01819   1.91727
   A35        2.01145  -0.00134   0.00000   0.00540   0.00498   2.01644
   A36        1.94288   0.00062   0.00000  -0.01354  -0.01290   1.92998
   A37        1.92601  -0.00025   0.00000   0.00736   0.00744   1.93346
   A38        1.90687  -0.00005   0.00000   0.00581   0.00565   1.91252
   A39        1.85729  -0.00047   0.00000   0.00283   0.00226   1.85956
   A40        1.93266  -0.00061   0.00000   0.00096   0.00075   1.93342
   A41        1.89729   0.00076   0.00000  -0.00329  -0.00311   1.89418
   A42        2.09041   0.00358   0.00000   0.02049   0.01979   2.11021
   A43        2.08578  -0.00151   0.00000  -0.01204  -0.01171   2.07407
   A44        2.10663  -0.00208   0.00000  -0.00839  -0.00803   2.09860
   A45        1.98799  -0.00013   0.00000  -0.00007  -0.00007   1.98792
   A46        1.69766   0.00364   0.00000   0.08030   0.08206   1.77973
   A47        1.61399  -0.00235   0.00000  -0.02952  -0.02654   1.58745
   A48        1.41437  -0.00087   0.00000  -0.01480  -0.01606   1.39831
   A49        2.54134  -0.00025   0.00000  -0.14139  -0.14115   2.40020
   A50        1.63892   0.00047   0.00000  -0.02181  -0.02353   1.61540
   A51        3.11204   0.00277   0.00000   0.06550   0.06600   3.17804
   A52        3.29953   0.00081   0.00000  -0.02153  -0.02183   3.27770
    D1        1.05005   0.00178   0.00000   0.12512   0.12503   1.17508
    D2       -1.03451  -0.00177   0.00000   0.13409   0.13393  -0.90058
    D3       -3.11529   0.00026   0.00000   0.13256   0.13256  -2.98273
    D4       -1.05575   0.00168   0.00000   0.11392   0.11398  -0.94177
    D5       -3.14032  -0.00187   0.00000   0.12288   0.12288  -3.01744
    D6        1.06209   0.00016   0.00000   0.12136   0.12150   1.18360
    D7       -3.12715   0.00166   0.00000   0.10197   0.10198  -3.02518
    D8        1.07147  -0.00189   0.00000   0.11093   0.11088   1.18235
    D9       -1.00931   0.00014   0.00000   0.10941   0.10951  -0.89980
   D10        2.58083  -0.00093   0.00000  -0.11957  -0.11958   2.46125
   D11        0.55527   0.00080   0.00000  -0.12280  -0.12276   0.43251
   D12       -1.70656  -0.00001   0.00000  -0.14432  -0.14434  -1.85090
   D13       -1.60564  -0.00038   0.00000  -0.15989  -0.15991  -1.76555
   D14        2.65198   0.00135   0.00000  -0.16311  -0.16309   2.48889
   D15        0.39016   0.00054   0.00000  -0.18464  -0.18468   0.20548
   D16        0.47481  -0.00040   0.00000  -0.14205  -0.14205   0.33276
   D17       -1.55076   0.00133   0.00000  -0.14528  -0.14523  -1.69599
   D18        2.47060   0.00052   0.00000  -0.16680  -0.16681   2.30379
   D19       -1.39219   0.00080   0.00000  -0.00270  -0.00268  -1.39488
   D20        1.70050   0.00090   0.00000  -0.02130  -0.02129   1.67920
   D21        2.77068   0.00056   0.00000   0.00693   0.00695   2.77763
   D22       -0.41982   0.00065   0.00000  -0.01168  -0.01166  -0.43147
   D23        0.68307   0.00022   0.00000   0.00190   0.00187   0.68494
   D24       -2.50743   0.00031   0.00000  -0.01670  -0.01674  -2.52417
   D25        1.69455   0.00101   0.00000   0.37220   0.37215   2.06670
   D26       -2.02392   0.00105   0.00000   0.23768   0.23779  -1.78613
   D27       -2.51014   0.00059   0.00000   0.34460   0.34452  -2.16561
   D28        0.05458   0.00063   0.00000   0.21009   0.21017   0.26474
   D29       -0.53038  -0.00027   0.00000   0.34962   0.34951  -0.18088
   D30        2.03433  -0.00023   0.00000   0.21510   0.21515   2.24948
   D31       -0.11041   0.00044   0.00000  -0.01310  -0.01309  -0.12350
   D32        3.07883   0.00020   0.00000   0.00498   0.00497   3.08380
   D33        0.98725   0.00014   0.00000  -0.04149  -0.04160   0.94565
   D34       -1.07094   0.00049   0.00000  -0.04122  -0.04102  -1.11195
   D35        3.12715  -0.00025   0.00000  -0.04529  -0.04535   3.08179
   D36       -1.11026  -0.00007   0.00000  -0.03614  -0.03627  -1.14653
   D37        3.11473   0.00029   0.00000  -0.03587  -0.03569   3.07905
   D38        1.02963  -0.00045   0.00000  -0.03994  -0.04002   0.98961
   D39        3.10052   0.00000   0.00000  -0.04316  -0.04328   3.05723
   D40        1.04233   0.00036   0.00000  -0.04290  -0.04270   0.99963
   D41       -1.04277  -0.00039   0.00000  -0.04696  -0.04704  -1.08981
   D42        0.49045   0.00081   0.00000   0.04262   0.04273   0.53318
   D43        2.58967   0.00057   0.00000   0.04562   0.04583   2.63550
   D44       -1.63453   0.00087   0.00000   0.04386   0.04384  -1.59069
   D45        2.52123  -0.00078   0.00000   0.03317   0.03310   2.55433
   D46       -1.66273  -0.00103   0.00000   0.03617   0.03620  -1.62653
   D47        0.39625  -0.00073   0.00000   0.03440   0.03421   0.43046
   D48       -1.65290  -0.00056   0.00000   0.03314   0.03290  -1.62000
   D49        0.44632  -0.00080   0.00000   0.03615   0.03600   0.48232
   D50        2.50530  -0.00050   0.00000   0.03438   0.03401   2.53931
   D51        0.79658   0.00111   0.00000  -0.05916  -0.05953   0.73705
   D52       -2.50295   0.00029   0.00000  -0.03763  -0.03769  -2.54064
   D53       -1.04076  -0.00007   0.00000  -0.05391  -0.05265  -1.09341
   D54        2.93614   0.00086   0.00000  -0.07101  -0.07149   2.86465
   D55       -0.36339   0.00005   0.00000  -0.04948  -0.04966  -0.41305
   D56        1.09879  -0.00031   0.00000  -0.06575  -0.06461   1.03418
   D57       -1.22651   0.00000   0.00000  -0.08036  -0.08117  -1.30768
   D58        1.75715  -0.00081   0.00000  -0.05884  -0.05934   1.69781
   D59       -3.06385  -0.00117   0.00000  -0.07511  -0.07429  -3.13814
   D60        0.02421  -0.00011   0.00000  -0.05098  -0.05221  -0.02799
   D61        3.13711  -0.00024   0.00000  -0.04902  -0.05021   3.08690
   D62        0.19625  -0.00049   0.00000   0.05733   0.05736   0.25361
   D63       -2.34754  -0.00025   0.00000   0.19576   0.19489  -2.15265
   D64        1.79576  -0.00016   0.00000  -0.01516  -0.01536   1.78040
   D65       -1.31679  -0.00004   0.00000  -0.01709  -0.01733  -1.33412
   D66       -0.31433  -0.00048   0.00000  -0.00471  -0.00536  -0.31969
   D67        2.85631  -0.00036   0.00000  -0.00663  -0.00733   2.84897
   D68       -2.39653   0.00010   0.00000  -0.00567  -0.00586  -2.40239
   D69        0.77411   0.00022   0.00000  -0.00759  -0.00783   0.76628
   D70        3.09655  -0.00005   0.00000  -0.00558  -0.00557   3.09098
   D71       -0.07401  -0.00009   0.00000  -0.00312  -0.00312  -0.07713
         Item               Value     Threshold  Converged?
 Maximum Force            0.021138     0.000450     NO 
 RMS     Force            0.002391     0.000300     NO 
 Maximum Displacement     1.185781     0.001800     NO 
 RMS     Displacement     0.295149     0.001200     NO 
 Predicted change in Energy=-3.005514D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 16:29:06 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.244239    1.980986    0.599589
      2          6           0       -2.822829    0.515455    0.567901
      3          1           0       -2.537393    2.575151    0.039718
      4          1           0       -3.296605    2.333268    1.624077
      5          1           0       -4.222512    2.111923    0.152618
      6          7           0       -1.570076    0.288749    1.308694
      7          1           0       -1.635479   -0.586488    1.810438
      8          1           0       -1.446626    1.006291    2.007228
      9          6           0       -2.601098    0.152718   -0.885843
     10          1           0       -3.609985   -0.102914    0.989316
     11          8           0       -3.649019   -0.119800   -1.627194
     12          1           0       -4.470308   -0.164866   -1.132993
     13          8           0       -1.502277    0.174778   -1.393489
     14          1           0        2.966408   -0.283696    1.695567
     15          6           0        3.472577    0.604324    1.331630
     16          7           0        1.290032    1.538891    0.664299
     17          1           0        3.584162    1.308990    2.148544
     18          1           0        1.284295    1.712277    1.658735
     19          8           0        1.535754   -0.273352   -1.203023
     20          6           0        2.666548    1.268460    0.217016
     21          1           0        4.462034    0.322878    0.989830
     22          6           0        2.557605    0.354607   -0.984524
     23          1           0        0.947577    2.388846    0.237069
     24          8           0        3.570908    0.204139   -1.787826
     25          1           0        3.159078    2.186597   -0.091046
     26          1           0        4.322074    0.763990   -1.575795
     27         29           0        0.076303   -0.042454    0.146357
     28         17           0       -0.038116   -2.332235    0.568546
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525245   0.000000
     3  H    1.079869   2.145413   0.000000
     4  H    1.084629   2.155091   1.773443   0.000000
     5  H    1.083488   2.163396   1.751271   1.752566   0.000000
     6  N    2.483810   1.472943   2.788124   2.694517   3.419925
     7  H    3.262849   2.041562   3.734281   3.364379   4.089319
     8  H    2.482517   2.050980   2.742661   2.308700   3.516752
     9  C    2.441864   1.514633   2.594013   3.396796   2.746975
    10  H    2.151347   1.086086   3.037140   2.536949   2.445558
    11  O    3.087995   2.429934   3.358135   4.088092   2.911566
    12  H    3.018239   2.463750   3.552338   3.901242   2.626399
    13  O    3.204555   2.388926   2.981164   4.121212   3.680034
    14  H    6.700902   5.951936   6.419242   6.788147   7.733062
    15  C    6.895411   6.342186   6.455458   6.992610   7.929522
    16  N    4.556231   4.239380   4.014115   4.752835   5.565817
    17  H    7.034053   6.646629   6.597253   6.976329   8.097689
    18  H    4.658500   4.414836   4.239230   4.622930   5.723026
    19  O    5.583886   4.770287   5.123369   6.175650   6.378474
    20  C    5.965858   5.551883   5.368415   6.218748   6.940801
    21  H    7.892290   7.299612   7.414002   8.039926   8.906342
    22  C    6.230242   5.602229   5.651451   6.707583   7.095860
    23  H    4.227185   4.223151   3.495522   4.465418   5.178188
    24  O    7.436609   6.821015   6.802423   7.958454   8.254838
    25  H    6.443735   6.245810   5.711205   6.681243   7.385988
    26  H    7.966333   7.463702   7.276158   8.411069   8.821240
    27  Cu   3.914809   2.982270   3.700626   4.382262   4.808450
    28  Cl   5.374389   3.982959   5.532493   5.787816   6.118227
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010972   0.000000
     8  H    1.008988   1.615963   0.000000
     9  C    2.428478   2.957833   3.229745   0.000000
    10  H    2.101578   2.192432   2.635641   2.144626   0.000000
    11  O    3.620546   4.011166   4.396322   1.312252   2.616856
    12  H    3.818239   4.108261   4.513896   1.912038   2.290893
    13  O    2.705435   3.295818   3.501341   1.210619   3.193322
    14  H    4.588797   4.613268   4.608261   6.152338   6.616677
    15  C    5.052570   5.266833   4.981623   6.481563   7.126012
    16  N    3.187211   3.793347   3.094579   4.411950   5.177965
    17  H    5.320941   5.563435   5.041867   6.985837   7.422468
    18  H    3.208800   3.719196   2.842146   4.899325   5.262795
    19  O    4.033716   4.385855   4.564844   4.170814   5.595894
    20  C    4.483367   4.948461   4.493528   5.496297   6.470856
    21  H    6.040628   6.219325   6.034436   7.309920   8.083241
    22  C    4.722387   5.126346   5.040748   5.163595   6.491882
    23  H    3.449256   4.242674   3.282854   4.342153   5.248439
    24  O    6.002109   6.378014   6.342045   6.237778   7.705324
    25  H    5.284506   5.856058   5.196960   6.160194   7.226981
    26  H    6.577505   6.984469   6.795195   6.984268   8.381460
    27  Cu   2.042373   2.448538   2.623361   2.876110   3.781925
    28  Cl   3.124784   2.672358   3.898649   3.854752   4.231449
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959573   0.000000
    13  O    2.179425   2.998737   0.000000
    14  H    7.404828   7.957363   5.451754   0.000000
    15  C    7.745717   8.351973   5.688581   1.085006   0.000000
    16  N    5.691785   6.270133   3.727235   2.682457   2.466222
    17  H    8.283511   8.821294   6.301135   1.767331   1.084599
    18  H    6.204146   6.665799   4.409644   2.610511   2.474496
    19  O    5.204361   6.007451   3.076806   3.232446   3.308483
    20  C    6.724193   7.403490   4.600975   2.164537   1.527456
    21  H    8.534281   9.194074   6.424574   1.761503   1.084004
    22  C    6.257817   7.048649   4.084389   2.785219   2.502819
    23  H    5.558550   6.144265   3.682743   3.653133   3.279971
    24  O    7.228975   8.076269   5.088572   3.568954   3.146557
    25  H    7.350470   8.051246   5.241374   3.054744   2.150785
    26  H    8.020103   8.852392   5.856917   3.692870   3.033193
    27  Cu   4.126681   4.724764   2.215904   3.288002   3.654842
    28  Cl   4.770195   5.218913   3.504064   3.807079   4.640112
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.742056   0.000000
    18  H    1.009455   2.385778   0.000000
    19  O    2.613713   4.234712   3.492222   0.000000
    20  C    1.472410   2.138798   2.046008   2.381678   0.000000
    21  H    3.412661   1.756615   3.532122   3.705024   2.171436
    22  C    2.393301   3.432315   3.232863   1.219119   1.513505
    23  H    1.011052   3.430949   1.610050   3.083361   2.051957
    24  O    3.605118   4.088506   4.402483   2.170677   2.443366
    25  H    2.117405   2.442674   2.607973   3.150082   1.086491
    26  H    3.848607   3.835654   4.537569   2.996434   2.491872
    27  Cu   2.059624   4.259135   2.612587   2.001034   2.903938
    28  Cl   4.093746   5.373622   4.392648   3.139192   4.517056
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.743343   0.000000
    23  H    4.145634   2.867509   0.000000
    24  O    2.919517   1.301813   3.969258   0.000000
    25  H    2.517824   2.125149   2.244839   2.641742   0.000000
    26  H    2.607029   1.905400   4.160993   0.960542   2.362382
    27  Cu   4.481021   2.755614   2.584292   4.001766   3.811630
    28  Cl   5.241990   4.045852   4.834261   5.001074   5.574671
                   26         27         28
    26  H    0.000000
    27  Cu   4.652175   0.000000
    28  Cl   5.761603   2.331187   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.51D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.228428   -1.975935   -0.153738
      2          6           0       -2.813043   -0.546057   -0.484304
      3          1           0       -2.519686   -2.410798    0.535246
      4          1           0       -3.278388   -2.570087   -1.059777
      5          1           0       -4.206577   -1.996763    0.311810
      6          7           0       -1.560531   -0.503689   -1.258240
      7          1           0       -1.629039    0.220589   -1.960232
      8          1           0       -1.433490   -1.370747   -1.758367
      9          6           0       -2.594166    0.164743    0.835155
     10          1           0       -3.602323   -0.053947   -1.045062
     11          8           0       -3.643890    0.607188    1.486559
     12          1           0       -4.464890    0.525605    0.996577
     13          8           0       -1.495742    0.273100    1.332471
     14          1           0        2.973938   -0.025242   -1.774709
     15          6           0        3.483390   -0.794027   -1.203162
     16          7           0        1.304056   -1.544417   -0.325854
     17          1           0        3.598624   -1.677836   -1.821190
     18          1           0        1.299966   -1.957591   -1.246870
     19          8           0        1.540610    0.673195    1.037134
     20          6           0        2.679034   -1.166310    0.040839
     21          1           0        4.471366   -0.432868   -0.941376
     22          6           0        2.565224    0.015046    0.980063
     23          1           0        0.964677   -2.264270    0.297731
     24          8           0        3.577147    0.363123    1.721395
     25          1           0        3.175023   -1.978111    0.565659
     26          1           0        4.330795   -0.228562    1.653831
     27         29           0        0.083386    0.110698   -0.213560
     28         17           0       -0.039997    2.225266   -1.187116
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8385246      0.3212360      0.3073207
 Leave Link  202 at Wed Jul 21 16:29:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1575.8123675877 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2217
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.87D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    298.486 Ang**2
 GePol: Cavity volume                                =    305.610 Ang**3
 Leave Link  301 at Wed Jul 21 16:29:06 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.91D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.96D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 16:29:06 2021, MaxMem=  4294967296 cpu:        10.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 16:29:07 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992739    0.120261    0.002469   -0.000980 Ang=  13.82 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04579489693    
 Leave Link  401 at Wed Jul 21 16:29:10 2021, MaxMem=  4294967296 cpu:        50.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14745267.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2200.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   1985   1914.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2208.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.47D-11 for   1617   1590.
 E= -2747.37058909380    
 DIIS: error= 4.79D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.37058909380     IErMin= 1 ErrMin= 4.79D-02
 ErrMax= 4.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D+00 BMatP= 1.88D+00
 IDIUse=3 WtCom= 5.21D-01 WtEn= 4.79D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.03D-02 MaxDP=1.57D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.70D-02    CP:  1.86D+00
 E= -2745.56098780571     Delta-E=        1.809601288094 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.22D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.37058909380     IErMin= 1 ErrMin= 4.79D-02
 ErrMax= 5.22D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D+01 BMatP= 1.88D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D+00 0.975D-01
 Coeff:      0.902D+00 0.975D-01
 Gap=     0.164 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.58D-01 MaxDP=2.41D+01 DE= 1.81D+00 OVMax= 5.38D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.08D-02    CP:  9.43D-01  4.71D-03
 E= -2747.51421137189     Delta-E=       -1.953223566185 Rises=F Damp=F
 DIIS: error= 1.31D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.51421137189     IErMin= 3 ErrMin= 1.31D-02
 ErrMax= 1.31D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.13D-01 BMatP= 1.88D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-01 0.137D+00 0.817D+00
 Coeff:      0.460D-01 0.137D+00 0.817D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=9.59D-03 MaxDP=7.89D-01 DE=-1.95D+00 OVMax= 6.12D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.33D-03    CP:  9.60D-01  6.49D-02  4.28D-01
 E= -2747.57865332623     Delta-E=       -0.064441954333 Rises=F Damp=F
 DIIS: error= 1.56D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57865332623     IErMin= 4 ErrMin= 1.56D-03
 ErrMax= 1.56D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-02 BMatP= 6.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.689D-02 0.971D-02 0.118D+00 0.879D+00
 Coeff:     -0.689D-02 0.971D-02 0.118D+00 0.879D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.62D-03 MaxDP=1.20D-01 DE=-6.44D-02 OVMax= 2.35D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.46D-03    CP:  9.56D-01  6.20D-02  3.99D-01  1.08D+00
 E= -2747.58074526563     Delta-E=       -0.002091939406 Rises=F Damp=F
 DIIS: error= 9.33D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58074526563     IErMin= 5 ErrMin= 9.33D-04
 ErrMax= 9.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.89D-03 BMatP= 1.25D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.422D-02-0.339D-02 0.330D-01 0.368D+00 0.607D+00
 Coeff:     -0.422D-02-0.339D-02 0.330D-01 0.368D+00 0.607D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.46D-04 MaxDP=7.09D-02 DE=-2.09D-03 OVMax= 8.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.68D-04    CP:  9.59D-01  5.89D-02  4.11D-01  1.06D+00  8.66D-01
 E= -2747.58171022163     Delta-E=       -0.000964955999 Rises=F Damp=F
 DIIS: error= 4.13D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58171022163     IErMin= 6 ErrMin= 4.13D-04
 ErrMax= 4.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.18D-04 BMatP= 4.89D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-02-0.244D-02 0.191D-01 0.454D-01 0.231D+00 0.709D+00
 Coeff:     -0.180D-02-0.244D-02 0.191D-01 0.454D-01 0.231D+00 0.709D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.85D-04 MaxDP=5.88D-02 DE=-9.65D-04 OVMax= 4.17D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.11D-04    CP:  9.57D-01  5.53D-02  4.31D-01  1.02D+00  7.80D-01
                    CP:  1.19D+00
 E= -2747.58190412701     Delta-E=       -0.000193905378 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58190412701     IErMin= 7 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-04 BMatP= 9.18D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.924D-04-0.408D-03 0.559D-02-0.703D-01-0.642D-01 0.240D+00
 Coeff-Com:  0.889D+00
 Coeff:     -0.924D-04-0.408D-03 0.559D-02-0.703D-01-0.642D-01 0.240D+00
 Coeff:      0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.56D-04 MaxDP=2.95D-02 DE=-1.94D-04 OVMax= 4.80D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  9.56D-01  5.35D-02  4.41D-01  1.00D+00  7.56D-01
                    CP:  1.33D+00  1.41D+00
 E= -2747.58197937013     Delta-E=       -0.000075243118 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58197937013     IErMin= 8 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-05 BMatP= 1.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03 0.190D-03-0.150D-02-0.129D-01-0.393D-01-0.825D-01
 Coeff-Com:  0.165D+00 0.971D+00
 Coeff:      0.185D-03 0.190D-03-0.150D-02-0.129D-01-0.393D-01-0.825D-01
 Coeff:      0.165D+00 0.971D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.47D-02 DE=-7.52D-05 OVMax= 3.40D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.55D-05    CP:  9.55D-01  5.35D-02  4.41D-01  1.00D+00  7.51D-01
                    CP:  1.37D+00  1.58D+00  1.45D+00
 E= -2747.58201148404     Delta-E=       -0.000032113910 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58201148404     IErMin= 9 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 2.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-04 0.982D-04-0.562D-03 0.817D-02 0.255D-02-0.628D-01
 Coeff-Com: -0.125D+00 0.187D+00 0.991D+00
 Coeff:      0.666D-04 0.982D-04-0.562D-03 0.817D-02 0.255D-02-0.628D-01
 Coeff:     -0.125D+00 0.187D+00 0.991D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=7.90D-05 MaxDP=1.07D-02 DE=-3.21D-05 OVMax= 3.07D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.12D-05    CP:  9.55D-01  5.35D-02  4.41D-01  1.00D+00  7.51D-01
                    CP:  1.38D+00  1.66D+00  1.81D+00  1.84D+00
 E= -2747.58203483295     Delta-E=       -0.000023348915 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58203483295     IErMin=10 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.01D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-04-0.784D-04 0.177D-02 0.500D-02 0.223D-01 0.533D-01
 Coeff-Com: -0.105D+00-0.638D+00 0.491D-01 0.161D+01
 Coeff:     -0.984D-04-0.784D-04 0.177D-02 0.500D-02 0.223D-01 0.533D-01
 Coeff:     -0.105D+00-0.638D+00 0.491D-01 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.42D-02 DE=-2.33D-05 OVMax= 5.53D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.40D-05    CP:  9.54D-01  5.41D-02  4.40D-01  1.00D+00  7.53D-01
                    CP:  1.38D+00  1.73D+00  2.52D+00  3.00D+00  2.48D+00
 E= -2747.58206886234     Delta-E=       -0.000034029385 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58206886234     IErMin=11 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-06 BMatP= 9.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03-0.123D-03 0.196D-03-0.386D-02 0.499D-02 0.704D-01
 Coeff-Com:  0.948D-01-0.292D+00-0.887D+00 0.372D+00 0.164D+01
 Coeff:     -0.118D-03-0.123D-03 0.196D-03-0.386D-02 0.499D-02 0.704D-01
 Coeff:      0.948D-01-0.292D+00-0.887D+00 0.372D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=1.89D-02 DE=-3.40D-05 OVMax= 7.39D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.97D-05    CP:  9.54D-01  5.50D-02  4.36D-01  1.01D+00  7.64D-01
                    CP:  1.38D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58210072358     Delta-E=       -0.000031861241 Rises=F Damp=F
 DIIS: error= 6.18D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58210072358     IErMin=12 ErrMin= 6.18D-05
 ErrMax= 6.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-06 BMatP= 5.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04-0.949D-06-0.172D-02-0.618D-02-0.139D-01 0.584D-02
 Coeff-Com:  0.154D+00 0.316D+00-0.602D+00-0.105D+01 0.971D+00 0.123D+01
 Coeff:     -0.122D-04-0.949D-06-0.172D-02-0.618D-02-0.139D-01 0.584D-02
 Coeff:      0.154D+00 0.316D+00-0.602D+00-0.105D+01 0.971D+00 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=1.66D-02 DE=-3.19D-05 OVMax= 7.37D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.21D-05    CP:  9.53D-01  5.59D-02  4.32D-01  1.02D+00  7.78D-01
                    CP:  1.38D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00
 E= -2747.58211706410     Delta-E=       -0.000016340521 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58211706410     IErMin=13 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.06D-07 BMatP= 3.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-04 0.413D-04-0.101D-02-0.135D-02-0.783D-02-0.217D-01
 Coeff-Com:  0.448D-01 0.245D+00 0.159D-01-0.607D+00-0.101D+00 0.541D+00
 Coeff-Com:  0.893D+00
 Coeff:      0.277D-04 0.413D-04-0.101D-02-0.135D-02-0.783D-02-0.217D-01
 Coeff:      0.448D-01 0.245D+00 0.159D-01-0.607D+00-0.101D+00 0.541D+00
 Coeff:      0.893D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.80D-05 MaxDP=5.62D-03 DE=-1.63D-05 OVMax= 2.78D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  9.53D-01  5.62D-02  4.30D-01  1.02D+00  7.83D-01
                    CP:  1.39D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.63D+00  1.47D+00
 E= -2747.58211911132     Delta-E=       -0.000002047219 Rises=F Damp=F
 DIIS: error= 5.00D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58211911132     IErMin=14 ErrMin= 5.00D-06
 ErrMax= 5.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-07 BMatP= 7.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04 0.901D-05 0.777D-04 0.914D-03 0.129D-02-0.568D-02
 Coeff-Com: -0.189D-01-0.126D-01 0.115D+00 0.686D-01-0.203D+00-0.119D+00
 Coeff-Com:  0.233D+00 0.941D+00
 Coeff:      0.101D-04 0.901D-05 0.777D-04 0.914D-03 0.129D-02-0.568D-02
 Coeff:     -0.189D-01-0.126D-01 0.115D+00 0.686D-01-0.203D+00-0.119D+00
 Coeff:      0.233D+00 0.941D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.08D-05 MaxDP=2.74D-03 DE=-2.05D-06 OVMax= 6.43D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.38D-06    CP:  9.53D-01  5.63D-02  4.30D-01  1.02D+00  7.83D-01
                    CP:  1.39D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00  1.63D+00  1.57D+00
 E= -2747.58211926158     Delta-E=       -0.000000150267 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58211926158     IErMin=15 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-08 BMatP= 1.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-05-0.434D-05 0.232D-03 0.473D-03 0.181D-02 0.260D-02
 Coeff-Com: -0.144D-01-0.535D-01 0.318D-01 0.142D+00-0.395D-01-0.149D+00
 Coeff-Com: -0.116D+00 0.318D+00 0.875D+00
 Coeff:     -0.185D-05-0.434D-05 0.232D-03 0.473D-03 0.181D-02 0.260D-02
 Coeff:     -0.144D-01-0.535D-01 0.318D-01 0.142D+00-0.395D-01-0.149D+00
 Coeff:     -0.116D+00 0.318D+00 0.875D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.87D-06 MaxDP=7.74D-04 DE=-1.50D-07 OVMax= 1.72D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.53D-01  5.63D-02  4.29D-01  1.02D+00  7.84D-01
                    CP:  1.39D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.74D+00  1.67D+00  1.82D+00  1.25D+00
 E= -2747.58211928101     Delta-E=       -0.000000019421 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58211928101     IErMin=16 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-09 BMatP= 2.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-06-0.284D-06 0.639D-04-0.572D-04 0.229D-03 0.132D-02
 Coeff-Com: -0.186D-02-0.131D-01-0.261D-02 0.281D-01 0.860D-02-0.231D-01
 Coeff-Com: -0.479D-01-0.820D-02 0.218D+00 0.841D+00
 Coeff:     -0.326D-06-0.284D-06 0.639D-04-0.572D-04 0.229D-03 0.132D-02
 Coeff:     -0.186D-02-0.131D-01-0.261D-02 0.281D-01 0.860D-02-0.231D-01
 Coeff:     -0.479D-01-0.820D-02 0.218D+00 0.841D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=7.51D-05 DE=-1.94D-08 OVMax= 3.18D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.75D-07    CP:  9.53D-01  5.63D-02  4.29D-01  1.02D+00  7.84D-01
                    CP:  1.39D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.68D+00  1.83D+00  1.30D+00
                    CP:  1.20D+00
 E= -2747.58211928491     Delta-E=       -0.000000003904 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58211928491     IErMin=17 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-09 BMatP= 4.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-07 0.119D-06-0.492D-04-0.901D-04-0.369D-03-0.467D-03
 Coeff-Com:  0.309D-02 0.116D-01-0.736D-02-0.301D-01 0.914D-02 0.328D-01
 Coeff-Com:  0.204D-01-0.851D-01-0.191D+00 0.212D+00 0.103D+01
 Coeff:     -0.435D-07 0.119D-06-0.492D-04-0.901D-04-0.369D-03-0.467D-03
 Coeff:      0.309D-02 0.116D-01-0.736D-02-0.301D-01 0.914D-02 0.328D-01
 Coeff:      0.204D-01-0.851D-01-0.191D+00 0.212D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=1.37D-04 DE=-3.90D-09 OVMax= 3.25D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.41D-07    CP:  9.53D-01  5.63D-02  4.29D-01  1.02D+00  7.84D-01
                    CP:  1.39D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.68D+00  1.84D+00  1.30D+00
                    CP:  1.35D+00  1.72D+00
 E= -2747.58211928824     Delta-E=       -0.000000003333 Rises=F Damp=F
 DIIS: error= 8.67D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58211928824     IErMin=18 ErrMin= 8.67D-07
 ErrMax= 8.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-06 0.410D-06-0.238D-04 0.231D-04-0.101D-03-0.561D-03
 Coeff-Com:  0.951D-03 0.595D-02-0.338D-03-0.120D-01-0.218D-02 0.109D-01
 Coeff-Com:  0.190D-01-0.730D-02-0.101D+00-0.328D+00 0.102D+00 0.131D+01
 Coeff:      0.154D-06 0.410D-06-0.238D-04 0.231D-04-0.101D-03-0.561D-03
 Coeff:      0.951D-03 0.595D-02-0.338D-03-0.120D-01-0.218D-02 0.109D-01
 Coeff:      0.190D-01-0.730D-02-0.101D+00-0.328D+00 0.102D+00 0.131D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=9.86D-07 MaxDP=9.36D-05 DE=-3.33D-09 OVMax= 3.99D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  9.53D-01  5.63D-02  4.29D-01  1.02D+00  7.84D-01
                    CP:  1.39D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.68D+00  1.85D+00  1.31D+00
                    CP:  1.37D+00  2.58D+00  2.36D+00
 E= -2747.58211929139     Delta-E=       -0.000000003151 Rises=F Damp=F
 DIIS: error= 7.15D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58211929139     IErMin=19 ErrMin= 7.15D-07
 ErrMax= 7.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.43D-10 BMatP= 1.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-06-0.457D-06 0.321D-04 0.296D-04 0.216D-03 0.430D-03
 Coeff-Com: -0.183D-02-0.783D-02 0.265D-02 0.188D-01-0.209D-02-0.195D-01
 Coeff-Com: -0.175D-01 0.410D-01 0.145D+00 0.505D-01-0.593D+00-0.634D+00
 Coeff-Com:  0.202D+01
 Coeff:     -0.192D-06-0.457D-06 0.321D-04 0.296D-04 0.216D-03 0.430D-03
 Coeff:     -0.183D-02-0.783D-02 0.265D-02 0.188D-01-0.209D-02-0.195D-01
 Coeff:     -0.175D-01 0.410D-01 0.145D+00 0.505D-01-0.593D+00-0.634D+00
 Coeff:      0.202D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.41D-04 DE=-3.15D-09 OVMax= 5.53D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.20D-07    CP:  9.53D-01  5.63D-02  4.29D-01  1.02D+00  7.84D-01
                    CP:  1.39D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00  1.68D+00  1.84D+00  1.29D+00
                    CP:  1.45D+00  3.00D+00  3.00D+00  2.05D+00
 E= -2747.58211929453     Delta-E=       -0.000000003137 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58211929453     IErMin=20 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-10 BMatP= 6.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.613D-07 0.300D-07 0.762D-05-0.295D-04 0.196D-04 0.314D-03
 Coeff-Com: -0.186D-03-0.244D-02-0.455D-03 0.415D-02 0.114D-02-0.290D-02
 Coeff-Com: -0.732D-02 0.215D-03 0.483D-01 0.214D+00-0.711D-01-0.835D+00
 Coeff-Com:  0.867D-02 0.164D+01
 Coeff:      0.613D-07 0.300D-07 0.762D-05-0.295D-04 0.196D-04 0.314D-03
 Coeff:     -0.186D-03-0.244D-02-0.455D-03 0.415D-02 0.114D-02-0.290D-02
 Coeff:     -0.732D-02 0.215D-03 0.483D-01 0.214D+00-0.711D-01-0.835D+00
 Coeff:      0.867D-02 0.164D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=1.64D-04 DE=-3.14D-09 OVMax= 5.59D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58211929650     Delta-E=       -0.000000001966 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58211929650     IErMin=20 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-10 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.758D-07-0.134D-04-0.686D-05-0.728D-04-0.167D-03 0.746D-03
 Coeff-Com:  0.319D-02-0.845D-03-0.738D-02 0.221D-03 0.782D-02 0.770D-02
 Coeff-Com: -0.197D-01-0.672D-01-0.105D-01 0.311D+00 0.296D+00-0.114D+01
 Coeff-Com:  0.720D-01 0.155D+01
 Coeff:      0.758D-07-0.134D-04-0.686D-05-0.728D-04-0.167D-03 0.746D-03
 Coeff:      0.319D-02-0.845D-03-0.738D-02 0.221D-03 0.782D-02 0.770D-02
 Coeff:     -0.197D-01-0.672D-01-0.105D-01 0.311D+00 0.296D+00-0.114D+01
 Coeff:      0.720D-01 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=9.67D-05 DE=-1.97D-09 OVMax= 4.43D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.66D-07    CP:  1.00D+00
 E= -2747.58211929726     Delta-E=       -0.000000000761 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58211929726     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-11 BMatP= 1.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.924D-05-0.704D-05-0.988D-04 0.808D-04 0.848D-03
 Coeff-Com:  0.113D-03-0.136D-02-0.331D-03 0.104D-02 0.255D-02-0.240D-02
 Coeff-Com: -0.215D-01-0.679D-01 0.731D-01 0.314D+00-0.215D+00-0.509D+00
 Coeff-Com:  0.305D+00 0.112D+01
 Coeff:     -0.197D-05 0.924D-05-0.704D-05-0.988D-04 0.808D-04 0.848D-03
 Coeff:      0.113D-03-0.136D-02-0.331D-03 0.104D-02 0.255D-02-0.240D-02
 Coeff:     -0.215D-01-0.679D-01 0.731D-01 0.314D+00-0.215D+00-0.509D+00
 Coeff:      0.305D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.08D-07 MaxDP=3.74D-05 DE=-7.61D-10 OVMax= 1.65D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.00D+00  1.37D+00
 E= -2747.58211929747     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 7.04D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58211929747     IErMin=20 ErrMin= 7.04D-08
 ErrMax= 7.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 3.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-05 0.127D-06-0.123D-04-0.633D-04-0.904D-04 0.550D-05
 Coeff-Com:  0.280D-03 0.131D-03-0.493D-03-0.358D-03 0.282D-02 0.740D-02
 Coeff-Com: -0.174D-01-0.588D-01 0.652D-02 0.267D+00-0.145D+00-0.420D+00
 Coeff-Com:  0.274D+00 0.108D+01
 Coeff:      0.148D-05 0.127D-06-0.123D-04-0.633D-04-0.904D-04 0.550D-05
 Coeff:      0.280D-03 0.131D-03-0.493D-03-0.358D-03 0.282D-02 0.740D-02
 Coeff:     -0.174D-01-0.588D-01 0.652D-02 0.267D+00-0.145D+00-0.420D+00
 Coeff:      0.274D+00 0.108D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=1.68D-05 DE=-2.16D-10 OVMax= 6.73D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.41D-08    CP:  1.00D+00  1.54D+00  1.29D+00
 E= -2747.58211929742     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 4.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58211929747     IErMin=20 ErrMin= 4.11D-08
 ErrMax= 4.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.39D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-05 0.102D-04-0.485D-04-0.177D-03-0.133D-04 0.282D-03
 Coeff-Com:  0.108D-03-0.270D-03-0.566D-03 0.151D-02 0.728D-02 0.966D-02
 Coeff-Com: -0.379D-01-0.749D-01 0.151D+00 0.780D-01-0.236D+00-0.199D+00
 Coeff-Com:  0.417D+00 0.884D+00
 Coeff:      0.182D-05 0.102D-04-0.485D-04-0.177D-03-0.133D-04 0.282D-03
 Coeff:      0.108D-03-0.270D-03-0.566D-03 0.151D-02 0.728D-02 0.966D-02
 Coeff:     -0.379D-01-0.749D-01 0.151D+00 0.780D-01-0.236D+00-0.199D+00
 Coeff:      0.417D+00 0.884D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=6.16D-08 MaxDP=7.34D-06 DE= 5.28D-11 OVMax= 2.28D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.77D-08    CP:  1.00D+00  1.59D+00  1.19D+00  1.37D+00
 E= -2747.58211929746     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 3.74D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58211929747     IErMin=20 ErrMin= 3.74D-08
 ErrMax= 3.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.51D-13 BMatP= 3.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-06 0.106D-04 0.348D-04 0.672D-06-0.948D-04-0.153D-05
 Coeff-Com:  0.109D-03 0.320D-04-0.579D-03-0.108D-02 0.480D-02 0.103D-01
 Coeff-Com: -0.893D-02-0.442D-01 0.404D-01 0.645D-01-0.794D-01-0.176D+00
 Coeff-Com:  0.804D-01 0.111D+01
 Coeff:     -0.598D-06 0.106D-04 0.348D-04 0.672D-06-0.948D-04-0.153D-05
 Coeff:      0.109D-03 0.320D-04-0.579D-03-0.108D-02 0.480D-02 0.103D-01
 Coeff:     -0.893D-02-0.442D-01 0.404D-01 0.645D-01-0.794D-01-0.176D+00
 Coeff:      0.804D-01 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.43D-08 MaxDP=4.01D-06 DE=-3.37D-11 OVMax= 1.34D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.10D-08    CP:  1.00D+00  1.59D+00  1.14D+00  1.38D+00  1.16D+00
 E= -2747.58211929746     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 3.36D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58211929747     IErMin=20 ErrMin= 3.36D-08
 ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-13 BMatP= 8.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-04 0.386D-04-0.261D-04-0.906D-04 0.276D-04 0.980D-04
 Coeff-Com:  0.126D-03-0.442D-03-0.170D-02-0.204D-02 0.875D-02 0.159D-01
 Coeff-Com: -0.345D-01-0.135D-01 0.500D-01 0.389D-01-0.860D-01-0.192D+00
 Coeff-Com: -0.795D-02 0.122D+01
 Coeff:      0.128D-04 0.386D-04-0.261D-04-0.906D-04 0.276D-04 0.980D-04
 Coeff:      0.126D-03-0.442D-03-0.170D-02-0.204D-02 0.875D-02 0.159D-01
 Coeff:     -0.345D-01-0.135D-01 0.500D-01 0.389D-01-0.860D-01-0.192D+00
 Coeff:     -0.795D-02 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.72D-08 MaxDP=3.29D-06 DE=-1.82D-12 OVMax= 1.13D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.91D-09    CP:  1.00D+00  1.60D+00  1.07D+00  1.40D+00  1.35D+00
                    CP:  1.39D+00
 E= -2747.58211929744     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.92D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58211929747     IErMin=20 ErrMin= 2.92D-08
 ErrMax= 2.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.62D-13 BMatP= 4.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06 0.662D-05 0.397D-04-0.233D-04-0.801D-04 0.319D-04
 Coeff-Com:  0.330D-03 0.209D-03-0.446D-02-0.404D-02 0.136D-01 0.162D-01
 Coeff-Com: -0.329D-01-0.234D-01 0.656D-01 0.810D-01-0.112D+00-0.688D+00
 Coeff-Com:  0.284D+00 0.140D+01
 Coeff:      0.152D-06 0.662D-05 0.397D-04-0.233D-04-0.801D-04 0.319D-04
 Coeff:      0.330D-03 0.209D-03-0.446D-02-0.404D-02 0.136D-01 0.162D-01
 Coeff:     -0.329D-01-0.234D-01 0.656D-01 0.810D-01-0.112D+00-0.688D+00
 Coeff:      0.284D+00 0.140D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.37D-06 DE= 1.64D-11 OVMax= 1.54D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.84D-09    CP:  1.00D+00  1.60D+00  1.01D+00  1.46D+00  1.49D+00
                    CP:  1.49D+00  1.93D+00
 E= -2747.58211929746     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58211929747     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-13 BMatP= 3.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-04-0.119D-04 0.208D-04 0.210D-04-0.315D-04 0.193D-03
 Coeff-Com:  0.115D-02 0.169D-02-0.803D-02-0.141D-01 0.358D-01 0.965D-02
 Coeff-Com: -0.548D-01-0.351D-01 0.102D+00 0.212D+00-0.514D-01-0.152D+01
 Coeff-Com:  0.112D+00 0.221D+01
 Coeff:     -0.234D-04-0.119D-04 0.208D-04 0.210D-04-0.315D-04 0.193D-03
 Coeff:      0.115D-02 0.169D-02-0.803D-02-0.141D-01 0.358D-01 0.965D-02
 Coeff:     -0.548D-01-0.351D-01 0.102D+00 0.212D+00-0.514D-01-0.152D+01
 Coeff:      0.112D+00 0.221D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=1.35D-06 DE=-2.18D-11 OVMax= 3.04D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  8.64D-09    CP:  1.00D+00  1.59D+00  9.76D-01  1.52D+00  1.58D+00
                    CP:  1.54D+00  3.00D+00  2.43D+00
 E= -2747.58211929744     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 9.43D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58211929747     IErMin=20 ErrMin= 9.43D-09
 ErrMax= 9.43D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-14 BMatP= 2.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.703D-04 0.762D-05 0.122D-03 0.907D-04-0.160D-03-0.223D-03
 Coeff-Com:  0.198D-02 0.602D-03-0.948D-02 0.949D-03 0.202D-01-0.717D-02
 Coeff-Com: -0.442D-01 0.678D-02 0.127D+00 0.234D+00-0.746D+00-0.419D+00
 Coeff-Com:  0.879D+00 0.956D+00
 Coeff:     -0.703D-04 0.762D-05 0.122D-03 0.907D-04-0.160D-03-0.223D-03
 Coeff:      0.198D-02 0.602D-03-0.948D-02 0.949D-03 0.202D-01-0.717D-02
 Coeff:     -0.442D-01 0.678D-02 0.127D+00 0.234D+00-0.746D+00-0.419D+00
 Coeff:      0.879D+00 0.956D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=9.34D-07 DE= 2.64D-11 OVMax= 1.28D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.26D-09    CP:  1.00D+00  1.59D+00  9.58D-01  1.57D+00  1.74D+00
                    CP:  1.45D+00  3.00D+00  2.54D+00  1.62D+00
 E= -2747.58211929744     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 2.71D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.58211929747     IErMin=20 ErrMin= 2.71D-09
 ErrMax= 2.71D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-14 BMatP= 7.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.916D-05 0.509D-05-0.252D-04-0.118D-03-0.230D-03 0.310D-03
 Coeff-Com:  0.231D-02 0.518D-03-0.856D-02 0.385D-02 0.106D-01-0.636D-02
 Coeff-Com: -0.211D-01-0.776D-02 0.103D+00 0.102D+00-0.175D+00-0.257D+00
 Coeff-Com:  0.295D+00 0.958D+00
 Coeff:      0.916D-05 0.509D-05-0.252D-04-0.118D-03-0.230D-03 0.310D-03
 Coeff:      0.231D-02 0.518D-03-0.856D-02 0.385D-02 0.106D-01-0.636D-02
 Coeff:     -0.211D-01-0.776D-02 0.103D+00 0.102D+00-0.175D+00-0.257D+00
 Coeff:      0.295D+00 0.958D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.05D-09 MaxDP=4.77D-07 DE=-1.82D-12 OVMax= 4.87D-07

 Error on total polarization charges =  0.01408
 SCF Done:  E(UBHandHLYP) =  -2747.58211930     A.U. after   30 cycles
            NFock= 30  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739193946265D+03 PE=-9.658998661358D+03 EE= 2.596410228208D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 21 16:33:42 2021, MaxMem=  4294967296 cpu:      4315.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13084276D+03


 **** Warning!!: The largest beta MO coefficient is  0.12980965D+03

 Leave Link  801 at Wed Jul 21 16:33:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 16:33:43 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 16:33:43 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 16:38:14 2021, MaxMem=  4294967296 cpu:      4313.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.39D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.99D+00 5.37D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-01 1.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-03 8.78D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-05 6.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-07 3.73D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-09 3.82D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-11 4.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-13 2.75D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-15 3.07D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.27D-16 1.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.77 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 16:56:24 2021, MaxMem=  4294967296 cpu:     17424.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed Jul 21 16:56:34 2021, MaxMem=  4294967296 cpu:       154.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 16:56:34 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 17:00:12 2021, MaxMem=  4294967296 cpu:      3485.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.18209430D-01-6.58116094D+00-1.32427756D+00
 Polarizability= 1.77140455D+02-3.29579731D+00 1.50338794D+02
                 4.24434449D+00 1.16460261D+00 1.39824789D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001703754   -0.000086866    0.001074977
      2        6          -0.000490924   -0.000708287   -0.000122557
      3        1           0.002877424    0.004763483    0.000671325
      4        1           0.000344747    0.000039067   -0.000007969
      5        1          -0.000632464   -0.000398737   -0.000191086
      6        7           0.000241925   -0.001089632   -0.000332689
      7        1           0.000493437    0.000401489    0.000785647
      8        1          -0.000109288    0.000860491    0.000119243
      9        6          -0.001537727   -0.002000623   -0.001045376
     10        1           0.000293706    0.000012621   -0.000685276
     11        8           0.000359119    0.000363926    0.000008947
     12        1          -0.000250602    0.000143587    0.000236624
     13        8           0.002023386   -0.001865750    0.000162215
     14        1           0.000344811   -0.000346479    0.000288657
     15        6           0.000127909   -0.000131590   -0.000849552
     16        7           0.001879956    0.003065783    0.001332966
     17        1           0.000342087   -0.000302682    0.000118901
     18        1           0.000168536    0.000226306    0.000589354
     19        8          -0.000577168   -0.000209004   -0.000559604
     20        6          -0.000563307    0.000498820   -0.000813545
     21        1           0.000188108    0.000279953   -0.000089473
     22        6           0.001103568    0.000450241    0.000141028
     23        1          -0.001221484   -0.000606293   -0.000685793
     24        8          -0.000285825    0.000318339    0.000772325
     25        1          -0.000113252    0.000571426    0.000477251
     26        1           0.000080063   -0.000213196    0.000069527
     27       29          -0.003221136   -0.004407995   -0.001358741
     28       17          -0.000161849    0.000371603   -0.000107327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004763483 RMS     0.001152652
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 17:00:13 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005141631 RMS     0.001305098
 Search for a local minimum.
 Step number   2 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13051D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.04D-04 DEPred=-3.01D-03 R=-3.45D-02
 Trust test=-3.45D-02 RLast= 1.02D+00 DXMaxT set to 1.50D-01
 ITU= -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.56192.
 Iteration  1 RMS(Cart)=  0.15969685 RMS(Int)=  0.00627933
 Iteration  2 RMS(Cart)=  0.01158677 RMS(Int)=  0.00011355
 Iteration  3 RMS(Cart)=  0.00003941 RMS(Int)=  0.00011144
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011144
 ITry= 1 IFail=0 DXMaxC= 6.65D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88229   0.00393   0.00309   0.00000   0.00309   2.88539
    R2        2.04066   0.00416   0.00520   0.00000   0.00520   2.04586
    R3        2.04965  -0.00002   0.00031   0.00000   0.00031   2.04996
    R4        2.04749   0.00060   0.00076   0.00000   0.00076   2.04826
    R5        2.78346  -0.00108  -0.00135   0.00000  -0.00135   2.78211
    R6        2.86224   0.00153   0.00309   0.00000   0.00309   2.86533
    R7        2.05241  -0.00049   0.00055   0.00000   0.00055   2.05295
    R8        1.91046   0.00001   0.00101   0.00000   0.00101   1.91147
    R9        1.90671   0.00068   0.00147   0.00000   0.00147   1.90818
   R10        3.85953  -0.00113  -0.00465   0.00000  -0.00465   3.85488
   R11        2.47980  -0.00033  -0.00025   0.00000  -0.00025   2.47955
   R12        2.28774   0.00174   0.00061   0.00000   0.00061   2.28835
   R13        1.81333   0.00032  -0.00001   0.00000  -0.00001   1.81332
   R14        2.05036   0.00022   0.00058   0.00000   0.00058   2.05094
   R15        2.04960  -0.00007   0.00010   0.00000   0.00010   2.04970
   R16        2.88647   0.00038   0.00091   0.00000   0.00091   2.88739
   R17        2.04847   0.00012   0.00016   0.00000   0.00016   2.04863
   R18        1.90759   0.00062  -0.00001   0.00000  -0.00001   1.90759
   R19        2.78245   0.00005  -0.00178   0.00000  -0.00178   2.78067
   R20        1.91061   0.00019  -0.00078   0.00000  -0.00078   1.90983
   R21        3.89212   0.00286  -0.09493   0.00000  -0.09496   3.79717
   R22        2.30380   0.00167  -0.00627   0.00000  -0.00624   2.29756
   R23        3.78141   0.00040  -0.00034   0.00000  -0.00040   3.78101
   R24        2.86011  -0.00006  -0.00542   0.00000  -0.00534   2.85477
   R25        2.05317   0.00030  -0.00006   0.00000  -0.00006   2.05311
   R26        2.46007  -0.00070   0.00019   0.00000   0.00019   2.46026
   R27        1.81516  -0.00004  -0.00008   0.00000  -0.00008   1.81508
   R28        4.40531  -0.00038  -0.03565   0.00000  -0.03565   4.36966
    A1        1.91459   0.00391   0.01769   0.00000   0.01770   1.93228
    A2        1.92308  -0.00103  -0.00796   0.00000  -0.00797   1.91511
    A3        1.93586  -0.00090  -0.00268   0.00000  -0.00265   1.93321
    A4        1.92049  -0.00216  -0.00995   0.00000  -0.00998   1.91051
    A5        1.88665  -0.00031   0.00248   0.00000   0.00252   1.88918
    A6        1.88264   0.00039  -0.00002   0.00000   0.00000   1.88264
    A7        1.95242  -0.00321  -0.00398   0.00000  -0.00396   1.94845
    A8        1.86555   0.00477   0.02355   0.00000   0.02352   1.88907
    A9        1.91639  -0.00048  -0.01020   0.00000  -0.01022   1.90617
   A10        1.89795  -0.00199  -0.00621   0.00000  -0.00618   1.89176
   A11        1.91096   0.00253   0.00422   0.00000   0.00427   1.91523
   A12        1.92001  -0.00164  -0.00723   0.00000  -0.00727   1.91274
   A13        1.90480   0.00258   0.01105   0.00000   0.01104   1.91584
   A14        1.92068   0.00057  -0.00291   0.00000  -0.00288   1.91780
   A15        2.00903  -0.00514  -0.00617   0.00000  -0.00615   2.00288
   A16        1.85458  -0.00082  -0.00538   0.00000  -0.00539   1.84919
   A17        1.76624   0.00187   0.00821   0.00000   0.00821   1.77445
   A18        1.99402   0.00151  -0.00295   0.00000  -0.00292   1.99110
   A19        2.06583  -0.00012  -0.00017   0.00000  -0.00015   2.06568
   A20        2.13055  -0.00038  -0.00016   0.00000  -0.00014   2.13041
   A21        2.08485   0.00054   0.00084   0.00000   0.00086   2.08570
   A22        1.98480  -0.00018  -0.00023   0.00000  -0.00023   1.98457
   A23        1.90403  -0.00041  -0.00033   0.00000  -0.00032   1.90371
   A24        1.93312   0.00074   0.00322   0.00000   0.00322   1.93634
   A25        1.89556  -0.00015   0.00022   0.00000   0.00021   1.89578
   A26        1.89803   0.00057   0.00223   0.00000   0.00223   1.90026
   A27        1.88838  -0.00027  -0.00324   0.00000  -0.00324   1.88513
   A28        1.94386  -0.00050  -0.00224   0.00000  -0.00224   1.94161
   A29        1.91359   0.00025   0.00319   0.00000   0.00308   1.91667
   A30        1.84414   0.00024   0.00340   0.00000   0.00350   1.84764
   A31        1.95655   0.00000  -0.01723   0.00000  -0.01717   1.93938
   A32        1.92057   0.00003  -0.00097   0.00000  -0.00099   1.91959
   A33        1.91082   0.00035   0.02087   0.00000   0.02082   1.93164
   A34        1.91727  -0.00089  -0.01022   0.00000  -0.01012   1.90715
   A35        2.01644  -0.00017  -0.00280   0.00000  -0.00271   2.01373
   A36        1.92998   0.00164   0.00725   0.00000   0.00709   1.93708
   A37        1.93346  -0.00095  -0.00418   0.00000  -0.00421   1.92925
   A38        1.91252  -0.00043  -0.00318   0.00000  -0.00314   1.90938
   A39        1.85956  -0.00036  -0.00127   0.00000  -0.00113   1.85843
   A40        1.93342  -0.00053  -0.00042   0.00000  -0.00038   1.93304
   A41        1.89418   0.00060   0.00175   0.00000   0.00170   1.89588
   A42        2.11021   0.00071  -0.01112   0.00000  -0.01094   2.09926
   A43        2.07407   0.00016   0.00658   0.00000   0.00650   2.08057
   A44        2.09860  -0.00086   0.00451   0.00000   0.00442   2.10302
   A45        1.98792   0.00011   0.00004   0.00000   0.00004   1.98796
   A46        1.77973  -0.00299  -0.04611   0.00000  -0.04658   1.73314
   A47        1.58745   0.00233   0.01491   0.00000   0.01414   1.60159
   A48        1.39831  -0.00032   0.00902   0.00000   0.00935   1.40766
   A49        2.40020   0.00084   0.07931   0.00000   0.07926   2.47946
   A50        1.61540   0.00070   0.01322   0.00000   0.01364   1.62903
   A51        3.17804  -0.00331  -0.03709   0.00000  -0.03724   3.14080
   A52        3.27770   0.00097   0.01227   0.00000   0.01234   3.29004
    D1        1.17508  -0.00194  -0.07026   0.00000  -0.07023   1.10485
    D2       -0.90058  -0.00067  -0.07526   0.00000  -0.07522  -0.97580
    D3       -2.98273  -0.00122  -0.07449   0.00000  -0.07448  -3.05722
    D4       -0.94177  -0.00113  -0.06405   0.00000  -0.06406  -1.00583
    D5       -3.01744   0.00014  -0.06905   0.00000  -0.06905  -3.08648
    D6        1.18360  -0.00041  -0.06828   0.00000  -0.06831   1.11529
    D7       -3.02518  -0.00038  -0.05730   0.00000  -0.05731  -3.08248
    D8        1.18235   0.00089  -0.06231   0.00000  -0.06229   1.12005
    D9       -0.89980   0.00034  -0.06153   0.00000  -0.06156  -0.96136
   D10        2.46125  -0.00097   0.06720   0.00000   0.06720   2.52845
   D11        0.43251  -0.00180   0.06898   0.00000   0.06897   0.50148
   D12       -1.85090   0.00009   0.08111   0.00000   0.08111  -1.76979
   D13       -1.76555   0.00172   0.08986   0.00000   0.08987  -1.67569
   D14        2.48889   0.00089   0.09165   0.00000   0.09164   2.58053
   D15        0.20548   0.00278   0.10377   0.00000   0.10378   0.30926
   D16        0.33276   0.00002   0.07982   0.00000   0.07982   0.41258
   D17       -1.69599  -0.00081   0.08161   0.00000   0.08160  -1.61439
   D18        2.30379   0.00108   0.09374   0.00000   0.09374   2.39753
   D19       -1.39488  -0.00070   0.00151   0.00000   0.00151  -1.39337
   D20        1.67920   0.00010   0.01197   0.00000   0.01196   1.69117
   D21        2.77763   0.00149  -0.00391   0.00000  -0.00391   2.77372
   D22       -0.43147   0.00229   0.00655   0.00000   0.00654  -0.42493
   D23        0.68494   0.00061  -0.00105   0.00000  -0.00104   0.68390
   D24       -2.52417   0.00141   0.00941   0.00000   0.00942  -2.51476
   D25        2.06670  -0.00259  -0.20912   0.00000  -0.20911   1.85759
   D26       -1.78613  -0.00171  -0.13362   0.00000  -0.13365  -1.91977
   D27       -2.16561  -0.00072  -0.19359   0.00000  -0.19358  -2.35919
   D28        0.26474   0.00016  -0.11810   0.00000  -0.11812   0.14663
   D29       -0.18088   0.00003  -0.19639   0.00000  -0.19637  -0.37724
   D30        2.24948   0.00090  -0.12090   0.00000  -0.12091   2.12858
   D31       -0.12350   0.00049   0.00735   0.00000   0.00735  -0.11614
   D32        3.08380  -0.00025  -0.00279   0.00000  -0.00279   3.08101
   D33        0.94565   0.00013   0.02338   0.00000   0.02340   0.96906
   D34       -1.11195   0.00014   0.02305   0.00000   0.02300  -1.08896
   D35        3.08179   0.00026   0.02548   0.00000   0.02550   3.10730
   D36       -1.14653  -0.00017   0.02038   0.00000   0.02041  -1.12612
   D37        3.07905  -0.00016   0.02005   0.00000   0.02000   3.09905
   D38        0.98961  -0.00004   0.02249   0.00000   0.02251   1.01212
   D39        3.05723   0.00011   0.02432   0.00000   0.02435   3.08159
   D40        0.99963   0.00011   0.02400   0.00000   0.02395   1.02358
   D41       -1.08981   0.00024   0.02643   0.00000   0.02645  -1.06336
   D42        0.53318   0.00045  -0.02401   0.00000  -0.02404   0.50914
   D43        2.63550   0.00001  -0.02575   0.00000  -0.02580   2.60970
   D44       -1.59069   0.00024  -0.02463   0.00000  -0.02463  -1.61532
   D45        2.55433   0.00089  -0.01860   0.00000  -0.01858   2.53575
   D46       -1.62653   0.00046  -0.02034   0.00000  -0.02035  -1.64688
   D47        0.43046   0.00068  -0.01922   0.00000  -0.01917   0.41128
   D48       -1.62000   0.00004  -0.01849   0.00000  -0.01843  -1.63843
   D49        0.48232  -0.00040  -0.02023   0.00000  -0.02020   0.46213
   D50        2.53931  -0.00017  -0.01911   0.00000  -0.01902   2.52029
   D51        0.73705   0.00065   0.03345   0.00000   0.03353   0.77059
   D52       -2.54064  -0.00031   0.02118   0.00000   0.02119  -2.51945
   D53       -1.09341   0.00013   0.02958   0.00000   0.02929  -1.06412
   D54        2.86465   0.00122   0.04017   0.00000   0.04029   2.90494
   D55       -0.41305   0.00026   0.02790   0.00000   0.02795  -0.38510
   D56        1.03418   0.00070   0.03631   0.00000   0.03605   1.07023
   D57       -1.30768   0.00093   0.04561   0.00000   0.04580  -1.26188
   D58        1.69781  -0.00004   0.03334   0.00000   0.03346   1.73127
   D59       -3.13814   0.00040   0.04175   0.00000   0.04156  -3.09658
   D60       -0.02799   0.00022   0.02934   0.00000   0.02964   0.00165
   D61        3.08690   0.00038   0.02821   0.00000   0.02851   3.11541
   D62        0.25361  -0.00044  -0.03223   0.00000  -0.03223   0.22137
   D63       -2.15265  -0.00119  -0.10951   0.00000  -0.10930  -2.26195
   D64        1.78040   0.00128   0.00863   0.00000   0.00868   1.78908
   D65       -1.33412   0.00109   0.00974   0.00000   0.00980  -1.32432
   D66       -0.31969   0.00004   0.00301   0.00000   0.00317  -0.31652
   D67        2.84897  -0.00014   0.00412   0.00000   0.00429   2.85326
   D68       -2.40239   0.00055   0.00329   0.00000   0.00334  -2.39905
   D69        0.76628   0.00036   0.00440   0.00000   0.00446   0.77073
   D70        3.09098   0.00009   0.00313   0.00000   0.00313   3.09411
   D71       -0.07713   0.00028   0.00176   0.00000   0.00176  -0.07537
         Item               Value     Threshold  Converged?
 Maximum Force            0.005142     0.000450     NO 
 RMS     Force            0.001305     0.000300     NO 
 Maximum Displacement     0.664606     0.001800     NO 
 RMS     Displacement     0.164387     0.001200     NO 
 Predicted change in Energy=-9.166922D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 17:00:13 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.004905    2.039155    0.623617
      2          6           0       -2.770644    0.531612    0.561945
      3          1           0       -2.185699    2.573251    0.159168
      4          1           0       -3.100865    2.352817    1.657630
      5          1           0       -3.920111    2.307216    0.108485
      6          7           0       -1.574639    0.136444    1.324093
      7          1           0       -1.726677   -0.765540    1.755895
      8          1           0       -1.421094    0.784929    2.082721
      9          6           0       -2.563507    0.142587   -0.888855
     10          1           0       -3.643004    0.017798    0.955894
     11          8           0       -3.620224    0.008268   -1.654997
     12          1           0       -4.451694    0.076606   -1.180914
     13          8           0       -1.459088    0.011521   -1.367873
     14          1           0        3.026581   -0.174154    1.718736
     15          6           0        3.417392    0.757322    1.321851
     16          7           0        1.141169    1.426215    0.627842
     17          1           0        3.443438    1.497166    2.114585
     18          1           0        1.113613    1.623496    1.617445
     19          8           0        1.566640   -0.429152   -1.136108
     20          6           0        2.537393    1.279424    0.187124
     21          1           0        4.434380    0.590594    0.985428
     22          6           0        2.522701    0.302150   -0.964776
     23          1           0        0.718201    2.224668    0.175116
     24          8           0        3.544470    0.210364   -1.766364
     25          1           0        2.930925    2.227965   -0.167556
     26          1           0        4.238039    0.850342   -1.587626
     27         29           0        0.081444   -0.223559    0.188737
     28         17           0       -0.025443   -2.491992    0.624194
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.526882   0.000000
     3  H    1.082622   2.161639   0.000000
     4  H    1.084792   2.150897   1.769607   0.000000
     5  H    1.083891   2.163255   1.755429   1.753024   0.000000
     6  N    2.481258   1.472228   2.769201   2.711627   3.419239
     7  H    3.283632   2.048899   3.729311   3.409134   4.119095
     8  H    2.492092   2.048954   2.735466   2.336794   3.529880
     9  C    2.465639   1.516268   2.673802   3.414448   2.742386
    10  H    2.145569   1.086376   3.047762   2.497731   2.456894
    11  O    3.113712   2.431154   3.453722   4.091471   2.912896
    12  H    3.033337   2.463842   3.628194   3.881135   2.630732
    13  O    3.235256   2.390580   3.069573   4.163023   3.675116
    14  H    6.517427   5.953494   6.094945   6.628342   7.550274
    15  C    6.586086   6.238606   6.003671   6.719080   7.596933
    16  N    4.191139   4.013345   3.550126   4.462500   5.163569
    17  H    6.640622   6.477484   6.055477   6.615803   7.674795
    18  H    4.257072   4.170582   3.730157   4.277307   5.299322
    19  O    5.485272   4.755890   4.977170   6.109823   6.256290
    20  C    5.611130   5.373544   4.897179   5.924906   6.539258
    21  H    7.587634   7.217700   6.959819   7.767703   8.573992
    22  C    6.007879   5.513895   5.346978   6.535040   6.832423
    23  H    3.754608   3.897193   2.924790   4.098723   4.639525
    24  O    7.207690   6.738315   6.490435   7.776523   7.976955
    25  H    5.991300   5.993136   5.138658   6.303125   6.857052
    26  H    7.665710   7.337840   6.876345   8.163862   8.459001
    27  Cu   3.851564   2.973882   3.600411   4.349994   4.735367
    28  Cl   5.422960   4.084384   5.526269   5.830814   6.202161
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011505   0.000000
     8  H    1.009765   1.613737   0.000000
     9  C    2.423848   2.918850   3.247764   0.000000
    10  H    2.104229   2.219443   2.606743   2.141025   0.000000
    11  O    3.616051   3.977246   4.405667   1.312122   2.611008
    12  H    3.815244   4.093871   4.509719   1.911780   2.285474
    13  O    2.697339   3.230070   3.536410   1.210941   3.188953
    14  H    4.628547   4.790050   4.564443   6.176483   6.715813
    15  C    5.030495   5.382281   4.898024   6.405957   7.108447
    16  N    3.086080   3.781644   3.015479   4.203890   4.997956
    17  H    5.259044   5.654961   4.916500   6.851199   7.331354
    18  H    3.086112   3.714016   2.710059   4.689973   5.063727
    19  O    4.029904   4.395769   4.556469   4.176857   5.631753
    20  C    4.416776   4.982491   4.416722   5.335664   6.354527
    21  H    6.035666   6.355418   5.960570   7.258379   8.097722
    22  C    4.696230   5.157444   5.007378   5.089276   6.464190
    23  H    3.307256   4.173443   3.207551   4.029479   4.949747
    24  O    5.980106   6.414335   6.308915   6.171061   7.688144
    25  H    5.186481   5.861228   5.107462   5.920967   7.025918
    26  H    6.540260   7.026240   6.745481   6.873880   8.323069
    27  Cu   2.039913   2.453371   2.619511   2.879416   3.810288
    28  Cl   3.130263   2.674992   3.848812   3.958800   4.415407
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959567   0.000000
    13  O    2.180128   2.999147   0.000000
    14  H    7.456230   8.024678   5.448198   0.000000
    15  C    7.677939   8.285514   5.618798   1.085311   0.000000
    16  N    5.467430   6.031017   3.570094   2.702963   2.471894
    17  H    8.143825   8.672452   6.194304   1.767421   1.084653
    18  H    5.977211   6.418437   4.257861   2.627024   2.478917
    19  O    5.231074   6.039715   3.066421   3.216612   3.297662
    20  C    6.551755   7.222578   4.471851   2.167494   1.527938
    21  H    8.496328   9.160761   6.372308   1.761953   1.084086
    22  C    6.188561   6.981387   4.012679   2.771642   2.497263
    23  H    5.204197   5.760278   3.466903   3.669568   3.279290
    24  O    7.168409   8.018684   5.023338   3.544289   3.138851
    25  H    7.075103   7.756178   5.062173   3.055721   2.148901
    26  H    7.903539   8.733588   5.762740   3.667323   3.024430
    27  Cu   4.141913   4.745038   2.202620   3.319212   3.657134
    28  Cl   4.936442   5.426584   3.505888   3.985630   4.785173
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.741511   0.000000
    18  H    1.009452   2.385621   0.000000
    19  O    2.595176   4.219014   3.464196   0.000000
    20  C    1.471469   2.140896   2.047279   2.369079   0.000000
    21  H    3.416338   1.754660   3.534660   3.710085   2.170331
    22  C    2.389265   3.429035   3.224802   1.215816   1.510680
    23  H    1.010638   3.423115   1.611853   3.079273   2.050144
    24  O    3.603661   4.089966   4.399565   2.172099   2.444014
    25  H    2.116291   2.450491   2.618059   3.140006   1.086460
    26  H    3.851044   3.841372   4.542278   2.996222   2.495205
    27  Cu   2.009374   4.239432   2.553075   2.000823   2.879348
    28  Cl   4.088196   5.492520   4.384204   3.144631   4.580692
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.746090   0.000000
    23  H    4.139661   2.872569   0.000000
    24  O    2.916997   1.301914   3.976753   0.000000
    25  H    2.504143   2.123905   2.239103   2.646382   0.000000
    26  H    2.593574   1.905477   4.169568   0.960498   2.371285
    27  Cu   4.499512   2.750763   2.529715   4.000408   3.775772
    28  Cl   5.433493   4.101840   4.795994   5.075606   5.625387
                   26         27         28
    26  H    0.000000
    27  Cu   4.646076   0.000000
    28  Cl   5.851549   2.312323   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.29D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.996506   -2.044317   -0.464158
      2          6           0       -2.765567   -0.536584   -0.533269
      3          1           0       -2.176159   -2.534395    0.044687
      4          1           0       -3.091707   -2.446534   -1.467121
      5          1           0       -3.911155   -2.268782    0.072361
      6          7           0       -1.570382   -0.206258   -1.326915
      7          1           0       -1.724375    0.654617   -1.835170
      8          1           0       -1.415360   -0.917651   -2.026568
      9          6           0       -2.559383   -0.022957    0.878377
     10          1           0       -3.639028   -0.060725   -0.970116
     11          8           0       -3.616444    0.174867    1.630143
     12          1           0       -4.447730    0.063914    1.163860
     13          8           0       -1.455287    0.151516    1.344112
     14          1           0        3.030170    0.079114   -1.747536
     15          6           0        3.423003   -0.813642   -1.271544
     16          7           0        1.148209   -1.424936   -0.521948
     17          1           0        3.450729   -1.619282   -1.997249
     18          1           0        1.121155   -1.707215   -1.490751
     19          8           0        1.569480    0.577116    1.074691
     20          6           0        2.544078   -1.237472   -0.095766
     21          1           0        4.439598   -0.616178   -0.950944
     22          6           0        2.527158   -0.164172    0.967200
     23          1           0        0.726968   -2.182121   -0.001740
     24          8           0        3.548670   -0.001086    1.757705
     25          1           0        2.939671   -2.150877    0.339658
     26          1           0        4.243657   -0.652610    1.634961
     27         29           0        0.084829    0.254328   -0.227196
     28         17           0       -0.027018    2.476302   -0.857403
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7958942      0.3336618      0.3125494
 Leave Link  202 at Wed Jul 21 17:00:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1582.3298821602 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2207
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       7.02%
 GePol: Cavity surface area                          =    296.316 Ang**2
 GePol: Cavity volume                                =    306.107 Ang**3
 Leave Link  301 at Wed Jul 21 17:00:13 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.01D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.27D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 17:00:15 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 17:00:15 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999134    0.041580    0.001222   -0.000478 Ang=   4.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996885   -0.078853   -0.001285    0.000454 Ang=  -9.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.38D-01
 Max alpha theta=  8.840 degrees.
 Max  beta theta=  8.886 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Leave Link  401 at Wed Jul 21 17:00:18 2021, MaxMem=  4294967296 cpu:        35.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14612547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   1527     57.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2177.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-11 for   1950   1916.
 E= -2747.58285594440    
 DIIS: error= 5.18D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58285594440     IErMin= 1 ErrMin= 5.18D-03
 ErrMax= 5.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02
 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.18D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.537 Goal=   None    Shift=    0.000
 Gap=   195.712 Goal=   None    Shift=    0.000
 GapD=  103.537 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.69D-03 MaxDP=4.19D-01              OVMax= 4.34D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.29D-03    CP:  1.03D+00
 E= -2747.58329821870     Delta-E=       -0.000442274294 Rises=F Damp=F
 DIIS: error= 2.61D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58329821870     IErMin= 2 ErrMin= 2.61D-04
 ErrMax= 2.61D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-04 BMatP= 1.54D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.61D-03
 Coeff-Com:  0.445D-01 0.956D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.443D-01 0.956D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.78D-04 MaxDP=3.33D-02 DE=-4.42D-04 OVMax= 3.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.76D-04    CP:  1.03D+00  9.73D-01
 E= -2747.58328161515     Delta-E=        0.000016603546 Rises=F Damp=F
 DIIS: error= 2.86D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58329821870     IErMin= 2 ErrMin= 2.61D-04
 ErrMax= 2.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-04 BMatP= 4.48D-04
 IDIUse=3 WtCom= 3.72D-01 WtEn= 6.28D-01
 Coeff-Com: -0.241D-02 0.534D+00 0.469D+00
 Coeff-En:   0.000D+00 0.542D+00 0.458D+00
 Coeff:     -0.896D-03 0.539D+00 0.462D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=2.69D-02 DE= 1.66D-05 OVMax= 1.94D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.75D-05    CP:  1.03D+00  1.02D+00  6.22D-01
 E= -2747.58338375495     Delta-E=       -0.000102139794 Rises=F Damp=F
 DIIS: error= 2.71D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58338375495     IErMin= 4 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 4.48D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-02 0.209D+00 0.191D+00 0.602D+00
 Coeff:     -0.185D-02 0.209D+00 0.191D+00 0.602D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=1.76D-03 DE=-1.02D-04 OVMax= 1.84D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  1.03D+00  1.02D+00  6.29D-01  9.90D-01
 E= -2747.58338459198     Delta-E=       -0.000000837029 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58338459198     IErMin= 5 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 4.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.275D-03-0.111D-01-0.441D-02 0.242D+00 0.774D+00
 Coeff:     -0.275D-03-0.111D-01-0.441D-02 0.242D+00 0.774D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.85D-03 DE=-8.37D-07 OVMax= 2.29D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.62D-06    CP:  1.03D+00  1.02D+00  6.24D-01  1.05D+00  7.47D-01
 E= -2747.58338482055     Delta-E=       -0.000000228576 Rises=F Damp=F
 DIIS: error= 7.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58338482055     IErMin= 6 ErrMin= 7.85D-06
 ErrMax= 7.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-07 BMatP= 7.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-04-0.271D-01-0.207D-01 0.484D-01 0.395D+00 0.604D+00
 Coeff:      0.479D-04-0.271D-01-0.207D-01 0.484D-01 0.395D+00 0.604D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.21D-06 MaxDP=9.86D-04 DE=-2.29D-07 OVMax= 1.54D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.04D-06    CP:  1.03D+00  1.02D+00  6.32D-01  1.09D+00  9.42D-01
                    CP:  8.61D-01
 E= -2747.58338492030     Delta-E=       -0.000000099743 Rises=F Damp=F
 DIIS: error= 6.80D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58338492030     IErMin= 7 ErrMin= 6.80D-06
 ErrMax= 6.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-04-0.962D-02-0.735D-02-0.247D-01 0.351D-01 0.207D+00
 Coeff-Com:  0.799D+00
 Coeff:      0.683D-04-0.962D-02-0.735D-02-0.247D-01 0.351D-01 0.207D+00
 Coeff:      0.799D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=2.33D-04 DE=-9.97D-08 OVMax= 1.87D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  1.03D+00  1.02D+00  6.29D-01  1.10D+00  9.23D-01
                    CP:  1.11D+00  1.54D+00
 E= -2747.58338501266     Delta-E=       -0.000000092364 Rises=F Damp=F
 DIIS: error= 6.06D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58338501266     IErMin= 8 ErrMin= 6.06D-06
 ErrMax= 6.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-08 BMatP= 6.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-04 0.233D-01 0.182D-01-0.563D-01-0.366D+00-0.537D+00
 Coeff-Com:  0.251D+00 0.167D+01
 Coeff:     -0.303D-04 0.233D-01 0.182D-01-0.563D-01-0.366D+00-0.537D+00
 Coeff:      0.251D+00 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.31D-06 MaxDP=1.11D-03 DE=-9.24D-08 OVMax= 4.85D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.28D-06    CP:  1.03D+00  1.02D+00  6.25D-01  1.11D+00  9.45D-01
                    CP:  1.61D+00  3.00D+00  2.75D+00
 E= -2747.58338520806     Delta-E=       -0.000000195400 Rises=F Damp=F
 DIIS: error= 4.41D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58338520806     IErMin= 9 ErrMin= 4.41D-06
 ErrMax= 4.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 5.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.798D-04 0.134D-01 0.952D-02 0.235D-01-0.871D-01-0.280D+00
 Coeff-Com: -0.802D+00 0.137D+00 0.199D+01
 Coeff:     -0.798D-04 0.134D-01 0.952D-02 0.235D-01-0.871D-01-0.280D+00
 Coeff:     -0.802D+00 0.137D+00 0.199D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.56D-05 MaxDP=2.03D-03 DE=-1.95D-07 OVMax= 7.90D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.64D-06    CP:  1.03D+00  1.02D+00  6.13D-01  1.09D+00  8.85D-01
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58338539777     Delta-E=       -0.000000189709 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58338539777     IErMin=10 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-09 BMatP= 2.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.998D-05-0.681D-02-0.620D-02 0.321D-01 0.138D+00 0.181D+00
 Coeff-Com: -0.298D+00-0.778D+00 0.546D+00 0.119D+01
 Coeff:     -0.998D-05-0.681D-02-0.620D-02 0.321D-01 0.138D+00 0.181D+00
 Coeff:     -0.298D+00-0.778D+00 0.546D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.91D-06 MaxDP=1.21D-03 DE=-1.90D-07 OVMax= 4.26D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  1.03D+00  1.02D+00  6.08D-01  1.08D+00  8.33D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2747.58338543566     Delta-E=       -0.000000037894 Rises=F Damp=F
 DIIS: error= 5.32D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58338543566     IErMin=11 ErrMin= 5.32D-07
 ErrMax= 5.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 7.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.592D-02-0.501D-02 0.933D-02 0.750D-01 0.149D+00
 Coeff-Com:  0.293D-01-0.370D+00-0.184D+00 0.541D+00 0.761D+00
 Coeff:      0.130D-04-0.592D-02-0.501D-02 0.933D-02 0.750D-01 0.149D+00
 Coeff:      0.293D-01-0.370D+00-0.184D+00 0.541D+00 0.761D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.40D-04 DE=-3.79D-08 OVMax= 9.94D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.33D-07    CP:  1.03D+00  1.02D+00  6.07D-01  1.09D+00  8.12D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.34D+00
 E= -2747.58338543803     Delta-E=       -0.000000002367 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58338543803     IErMin=12 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05 0.140D-04 0.373D-04-0.246D-02-0.949D-02 0.522D-02
 Coeff-Com:  0.382D-01 0.622D-01-0.117D+00-0.809D-01 0.109D+00 0.996D+00
 Coeff:      0.349D-05 0.140D-04 0.373D-04-0.246D-02-0.949D-02 0.522D-02
 Coeff:      0.382D-01 0.622D-01-0.117D+00-0.809D-01 0.109D+00 0.996D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.87D-07 MaxDP=6.75D-05 DE=-2.37D-09 OVMax= 1.51D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.07D-07    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  8.01D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.43D+00  1.32D+00
 E= -2747.58338543825     Delta-E=       -0.000000000221 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58338543825     IErMin=13 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-11 BMatP= 1.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.830D-06 0.123D-02 0.105D-02-0.308D-02-0.207D-01-0.274D-01
 Coeff-Com:  0.953D-02 0.108D+00-0.203D-01-0.143D+00-0.100D+00 0.503D+00
 Coeff-Com:  0.693D+00
 Coeff:     -0.830D-06 0.123D-02 0.105D-02-0.308D-02-0.207D-01-0.274D-01
 Coeff:      0.953D-02 0.108D+00-0.203D-01-0.143D+00-0.100D+00 0.503D+00
 Coeff:      0.693D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.63D-07 MaxDP=1.47D-05 DE=-2.21D-10 OVMax= 6.88D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.79D-08    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.98D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.45D+00  1.39D+00  1.33D+00
 E= -2747.58338543842     Delta-E=       -0.000000000171 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58338543842     IErMin=14 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 9.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-05 0.224D-03 0.205D-03 0.170D-03-0.103D-02-0.602D-02
 Coeff-Com: -0.959D-02 0.516D-02 0.256D-01-0.415D-02-0.539D-01-0.176D+00
 Coeff-Com:  0.129D+00 0.109D+01
 Coeff:     -0.117D-05 0.224D-03 0.205D-03 0.170D-03-0.103D-02-0.602D-02
 Coeff:     -0.959D-02 0.516D-02 0.256D-01-0.415D-02-0.539D-01-0.176D+00
 Coeff:      0.129D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.71D-05 DE=-1.71D-10 OVMax= 7.48D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.17D-08    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.97D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.46D+00  1.42D+00  1.59D+00  1.50D+00
 E= -2747.58338543846     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.76D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58338543846     IErMin=15 ErrMin= 1.76D-07
 ErrMax= 1.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.920D-06-0.810D-03-0.698D-03 0.178D-02 0.128D-01 0.180D-01
 Coeff-Com: -0.449D-02-0.649D-01 0.579D-02 0.880D-01 0.742D-01-0.249D+00
 Coeff-Com: -0.467D+00-0.316D+00 0.190D+01
 Coeff:      0.920D-06-0.810D-03-0.698D-03 0.178D-02 0.128D-01 0.180D-01
 Coeff:     -0.449D-02-0.649D-01 0.579D-02 0.880D-01 0.742D-01-0.249D+00
 Coeff:     -0.467D+00-0.316D+00 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.43D-07 MaxDP=1.69D-05 DE=-4.27D-11 OVMax= 1.26D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.11D-08    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.95D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.46D+00  1.44D+00  1.81D+00  2.15D+00  2.38D+00
 E= -2747.58338543853     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58338543853     IErMin=16 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 2.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-06-0.279D-03-0.256D-03 0.666D-04 0.273D-02 0.650D-02
 Coeff-Com:  0.889D-02-0.151D-01-0.173D-01 0.123D-01 0.519D-01 0.103D+00
 Coeff-Com: -0.162D+00-0.882D+00 0.300D+00 0.159D+01
 Coeff:      0.980D-06-0.279D-03-0.256D-03 0.666D-04 0.273D-02 0.650D-02
 Coeff:      0.889D-02-0.151D-01-0.173D-01 0.123D-01 0.519D-01 0.103D+00
 Coeff:     -0.162D+00-0.882D+00 0.300D+00 0.159D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=9.42D-06 DE=-7.00D-11 OVMax= 1.44D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.88D-08    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.93D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.83D+00
                    CP:  1.46D+00  1.45D+00  1.95D+00  2.79D+00  3.00D+00
                    CP:  2.30D+00
 E= -2747.58338543858     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 6.86D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58338543858     IErMin=17 ErrMin= 6.86D-08
 ErrMax= 6.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-12 BMatP= 1.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-06 0.582D-03 0.488D-03-0.137D-02-0.936D-02-0.133D-01
 Coeff-Com:  0.700D-02 0.453D-01-0.575D-02-0.682D-01-0.476D-01 0.208D+00
 Coeff-Com:  0.340D+00 0.998D-01-0.142D+01 0.221D+00 0.164D+01
 Coeff:     -0.507D-06 0.582D-03 0.488D-03-0.137D-02-0.936D-02-0.133D-01
 Coeff:      0.700D-02 0.453D-01-0.575D-02-0.682D-01-0.476D-01 0.208D+00
 Coeff:      0.340D+00 0.998D-01-0.142D+01 0.221D+00 0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=7.95D-06 DE=-4.46D-11 OVMax= 1.42D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.67D-08    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.92D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.46D+00  1.45D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.59D+00
 E= -2747.58338543865     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58338543865     IErMin=18 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-13 BMatP= 4.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06 0.788D-04 0.707D-04-0.790D-04-0.972D-03-0.189D-02
 Coeff-Com: -0.721D-03 0.457D-02 0.278D-02-0.611D-02-0.104D-01-0.440D-02
 Coeff-Com:  0.460D-01 0.141D+00-0.136D+00-0.222D+00 0.903D-01 0.110D+01
 Coeff:     -0.183D-06 0.788D-04 0.707D-04-0.790D-04-0.972D-03-0.189D-02
 Coeff:     -0.721D-03 0.457D-02 0.278D-02-0.611D-02-0.104D-01-0.440D-02
 Coeff:      0.460D-01 0.141D+00-0.136D+00-0.222D+00 0.903D-01 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=2.52D-06 DE=-7.00D-11 OVMax= 2.57D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.61D-09    CP:  1.03D+00  1.02D+00  6.06D-01  1.08D+00  7.92D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.46D+00  1.45D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.89D+00  1.31D+00
 E= -2747.58338543864     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 5.57D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58338543865     IErMin=19 ErrMin= 5.57D-09
 ErrMax= 5.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-13 BMatP= 4.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-07-0.769D-04-0.614D-04 0.218D-03 0.136D-02 0.169D-02
 Coeff-Com: -0.149D-02-0.660D-02 0.205D-02 0.103D-01 0.480D-02-0.405D-01
 Coeff-Com: -0.453D-01 0.364D-01 0.213D+00-0.127D+00-0.279D+00 0.438D+00
 Coeff-Com:  0.792D+00
 Coeff:      0.181D-07-0.769D-04-0.614D-04 0.218D-03 0.136D-02 0.169D-02
 Coeff:     -0.149D-02-0.660D-02 0.205D-02 0.103D-01 0.480D-02-0.405D-01
 Coeff:     -0.453D-01 0.364D-01 0.213D+00-0.127D+00-0.279D+00 0.438D+00
 Coeff:      0.792D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.82D-09 MaxDP=8.62D-07 DE= 1.00D-11 OVMax= 5.48D-07

 Error on total polarization charges =  0.01436
 SCF Done:  E(UBHandHLYP) =  -2747.58338544     A.U. after   19 cycles
            NFock= 19  Conv=0.68D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739255467826D+03 PE=-9.671959176939D+03 EE= 2.602790441513D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 21 17:03:13 2021, MaxMem=  4294967296 cpu:      2767.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18745654D+03


 **** Warning!!: The largest beta MO coefficient is  0.18669053D+03

 Leave Link  801 at Wed Jul 21 17:03:13 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 17:03:15 2021, MaxMem=  4294967296 cpu:        27.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 17:03:15 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 17:07:48 2021, MaxMem=  4294967296 cpu:      4344.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.17D+02 2.49D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.64D+00 4.74D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.36D-01 1.45D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-03 8.60D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-05 6.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-07 3.89D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-09 4.45D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-11 3.99D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-13 3.08D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-15 3.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 17:26:02 2021, MaxMem=  4294967296 cpu:     17488.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Wed Jul 21 17:26:12 2021, MaxMem=  4294967296 cpu:       147.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 17:26:12 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 17:29:51 2021, MaxMem=  4294967296 cpu:      3510.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.68689699D-02-6.64380480D+00-2.15019431D+00
 Polarizability= 1.74302543D+02-3.00198624D+00 1.51072291D+02
                 3.69993153D+00 2.01031898D+00 1.39689143D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000792019   -0.000026730    0.000410702
      2        6          -0.000828965   -0.000492958    0.000167036
      3        1           0.001065342    0.001951000    0.000323647
      4        1           0.000147959   -0.000118991   -0.000055182
      5        1          -0.000310329   -0.000011192   -0.000161125
      6        7          -0.001642655   -0.000405618    0.001076733
      7        1          -0.000102413    0.000524225    0.000081202
      8        1          -0.000605861    0.000337114    0.000051038
      9        6          -0.000856634   -0.000352809   -0.000636729
     10        1           0.000178411   -0.000327835   -0.000474429
     11        8           0.000318339    0.000287494   -0.000007490
     12        1           0.000082931    0.000170014    0.000185082
     13        8          -0.000576614   -0.001198702   -0.000901167
     14        1           0.000262157   -0.000260843    0.000263673
     15        6          -0.000278766   -0.000010782    0.000000146
     16        7           0.005062384    0.007610785    0.002885956
     17        1           0.000122653   -0.000168556    0.000086256
     18        1           0.001064644    0.001205448    0.000492325
     19        8          -0.002368609   -0.004687672   -0.003746752
     20        6           0.002724548    0.001552333   -0.000500023
     21        1           0.000029974    0.000236328   -0.000111267
     22        6           0.002832725    0.002760846    0.000993425
     23        1           0.000014834    0.000678231   -0.000308110
     24        8          -0.000220875    0.000072542    0.000604840
     25        1          -0.000705927    0.000406834    0.000678711
     26        1           0.000104367    0.000006924   -0.000114044
     27       29          -0.004536004   -0.009046258   -0.001076441
     28       17          -0.000185599   -0.000691171   -0.000208014
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009046258 RMS     0.001844954
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 17:29:52 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012183739 RMS     0.001375286
 Search for a local minimum.
 Step number   3 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13753D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00052   0.00119   0.00224   0.00297   0.00369
     Eigenvalues ---    0.00416   0.00505   0.01236   0.01342   0.01530
     Eigenvalues ---    0.01835   0.02090   0.02706   0.03384   0.03493
     Eigenvalues ---    0.03881   0.04087   0.04512   0.04531   0.04758
     Eigenvalues ---    0.04816   0.04848   0.04904   0.04909   0.05018
     Eigenvalues ---    0.05411   0.05596   0.05723   0.06048   0.06290
     Eigenvalues ---    0.06615   0.07430   0.07710   0.08998   0.09808
     Eigenvalues ---    0.11258   0.12553   0.12974   0.13391   0.13520
     Eigenvalues ---    0.14695   0.15039   0.16527   0.16674   0.17060
     Eigenvalues ---    0.17245   0.17432   0.17804   0.20453   0.21245
     Eigenvalues ---    0.24668   0.24958   0.25540   0.29044   0.30501
     Eigenvalues ---    0.31097   0.33635   0.33985   0.36006   0.36193
     Eigenvalues ---    0.36317   0.36414   0.36478   0.36613   0.36875
     Eigenvalues ---    0.37128   0.37305   0.47070   0.47464   0.47762
     Eigenvalues ---    0.47860   0.50671   0.51973   0.55801   0.55837
     Eigenvalues ---    0.84596   0.88374   0.95272
 RFO step:  Lambda=-2.43660501D-03 EMin= 5.16554166D-04
 Quintic linear search produced a step of  0.11760.
 Iteration  1 RMS(Cart)=  0.08388104 RMS(Int)=  0.00225827
 Iteration  2 RMS(Cart)=  0.00411210 RMS(Int)=  0.00011256
 Iteration  3 RMS(Cart)=  0.00000535 RMS(Int)=  0.00011247
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011247
 ITry= 1 IFail=0 DXMaxC= 4.23D-01 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88539   0.00176  -0.00028   0.00366   0.00338   2.88877
    R2        2.04586   0.00162  -0.00048   0.00407   0.00359   2.04945
    R3        2.04996  -0.00009  -0.00003  -0.00023  -0.00026   2.04970
    R4        2.04826   0.00033  -0.00007   0.00087   0.00080   2.04906
    R5        2.78211   0.00176   0.00012   0.00126   0.00138   2.78349
    R6        2.86533   0.00137  -0.00028   0.00139   0.00110   2.86644
    R7        2.05295  -0.00015  -0.00005   0.00035   0.00030   2.05325
    R8        1.91147  -0.00042  -0.00009  -0.00034  -0.00043   1.91103
    R9        1.90818   0.00017  -0.00013   0.00133   0.00120   1.90938
   R10        3.85488   0.00338   0.00043   0.02166   0.02208   3.87696
   R11        2.47955  -0.00049   0.00002   0.00086   0.00089   2.48044
   R12        2.28835  -0.00005  -0.00006  -0.00049  -0.00054   2.28780
   R13        1.81332   0.00005   0.00000   0.00005   0.00005   1.81337
   R14        2.05094   0.00021  -0.00005   0.00084   0.00079   2.05173
   R15        2.04970  -0.00006  -0.00001   0.00042   0.00041   2.05011
   R16        2.88739   0.00026  -0.00008   0.00064   0.00056   2.88794
   R17        2.04863   0.00004  -0.00001   0.00017   0.00016   2.04878
   R18        1.90759   0.00068   0.00000   0.00066   0.00066   1.90825
   R19        2.78067   0.00079   0.00016  -0.00109  -0.00101   2.77967
   R20        1.90983   0.00068   0.00007   0.00065   0.00072   1.91055
   R21        3.79717   0.01218   0.00870   0.10528   0.11394   3.91110
   R22        2.29756   0.00620   0.00058   0.00647   0.00712   2.30468
   R23        3.78101   0.00250   0.00002   0.01864   0.01868   3.79969
   R24        2.85477   0.00148   0.00051   0.00226   0.00282   2.85759
   R25        2.05311  -0.00011   0.00001  -0.00055  -0.00054   2.05257
   R26        2.46026  -0.00039  -0.00002  -0.00013  -0.00015   2.46011
   R27        1.81508   0.00004   0.00001  -0.00015  -0.00014   1.81494
   R28        4.36966   0.00065   0.00327  -0.02204  -0.01877   4.35089
    A1        1.93228   0.00197  -0.00162   0.01757   0.01594   1.94822
    A2        1.91511  -0.00061   0.00073  -0.00729  -0.00655   1.90856
    A3        1.93321  -0.00032   0.00025  -0.00043  -0.00021   1.93300
    A4        1.91051  -0.00087   0.00091  -0.00676  -0.00582   1.90468
    A5        1.88918  -0.00039  -0.00022  -0.00186  -0.00213   1.88704
    A6        1.88264   0.00017   0.00001  -0.00175  -0.00177   1.88087
    A7        1.94845  -0.00187   0.00037  -0.00001   0.00025   1.94870
    A8        1.88907   0.00081  -0.00216   0.02252   0.02035   1.90942
    A9        1.90617   0.00037   0.00093  -0.00779  -0.00680   1.89938
   A10        1.89176   0.00197   0.00057   0.00103   0.00149   1.89325
   A11        1.91523   0.00020  -0.00038  -0.00150  -0.00191   1.91332
   A12        1.91274  -0.00149   0.00066  -0.01424  -0.01354   1.89920
   A13        1.91584  -0.00057  -0.00101   0.00130   0.00029   1.91613
   A14        1.91780  -0.00143   0.00027  -0.00330  -0.00303   1.91477
   A15        2.00288   0.00277   0.00057   0.00972   0.01028   2.01316
   A16        1.84919   0.00033   0.00049  -0.00281  -0.00232   1.84687
   A17        1.77445  -0.00041  -0.00075  -0.00348  -0.00424   1.77021
   A18        1.99110  -0.00079   0.00027  -0.00223  -0.00196   1.98913
   A19        2.06568  -0.00138   0.00002  -0.00671  -0.00673   2.05895
   A20        2.13041   0.00219   0.00002   0.00782   0.00780   2.13821
   A21        2.08570  -0.00080  -0.00008  -0.00029  -0.00040   2.08530
   A22        1.98457  -0.00044   0.00002  -0.00111  -0.00109   1.98349
   A23        1.90371  -0.00027   0.00003  -0.00113  -0.00110   1.90261
   A24        1.93634   0.00060  -0.00029   0.00549   0.00519   1.94153
   A25        1.89578  -0.00007  -0.00002   0.00129   0.00127   1.89705
   A26        1.90026   0.00025  -0.00020  -0.00059  -0.00079   1.89946
   A27        1.88513  -0.00006   0.00030  -0.00297  -0.00268   1.88245
   A28        1.94161  -0.00046   0.00021  -0.00231  -0.00211   1.93950
   A29        1.91667  -0.00057  -0.00030   0.00006  -0.00012   1.91655
   A30        1.84764  -0.00012  -0.00030   0.00093   0.00055   1.84819
   A31        1.93938   0.00108   0.00159   0.00645   0.00816   1.94754
   A32        1.91959  -0.00034   0.00009  -0.00187  -0.00161   1.91798
   A33        1.93164   0.00000  -0.00192   0.00163  -0.00082   1.93083
   A34        1.90715  -0.00006   0.00095  -0.00737  -0.00624   1.90091
   A35        2.01373  -0.00065   0.00027   0.01357   0.01359   2.02732
   A36        1.93708   0.00080  -0.00068   0.00070  -0.00012   1.93695
   A37        1.92925  -0.00031   0.00038  -0.00323  -0.00275   1.92650
   A38        1.90938  -0.00016   0.00030  -0.00180  -0.00154   1.90785
   A39        1.85843  -0.00040   0.00013   0.00629   0.00632   1.86475
   A40        1.93304  -0.00057   0.00004  -0.00472  -0.00450   1.92854
   A41        1.89588   0.00063  -0.00017   0.00293   0.00277   1.89865
   A42        2.09926   0.00196   0.00104   0.01299   0.01389   2.11316
   A43        2.08057  -0.00085  -0.00061  -0.00618  -0.00672   2.07384
   A44        2.10302  -0.00111  -0.00042  -0.00690  -0.00727   2.09575
   A45        1.98796   0.00028   0.00000   0.00368   0.00368   1.99163
   A46        1.73314   0.00123   0.00417   0.00153   0.00557   1.73871
   A47        1.60159  -0.00035  -0.00146   0.01058   0.00870   1.61029
   A48        1.40766  -0.00074  -0.00079  -0.01281  -0.01368   1.39398
   A49        2.47946   0.00003  -0.00728   0.03007   0.02266   2.50212
   A50        1.62903   0.00046  -0.00116   0.00663   0.00580   1.63484
   A51        3.14080   0.00049   0.00338  -0.01128  -0.00811   3.13269
   A52        3.29004   0.00089  -0.00112   0.02041   0.01934   3.30938
    D1        1.10485   0.00043   0.00644  -0.04222  -0.03577   1.06907
    D2       -0.97580  -0.00140   0.00690  -0.05787  -0.05102  -1.02682
    D3       -3.05722  -0.00029   0.00683  -0.04941  -0.04260  -3.09982
    D4       -1.00583   0.00065   0.00587  -0.04033  -0.03442  -1.04025
    D5       -3.08648  -0.00117   0.00633  -0.05598  -0.04966  -3.13615
    D6        1.11529  -0.00007   0.00626  -0.04752  -0.04124   1.07404
    D7       -3.08248   0.00103   0.00525  -0.03328  -0.02800  -3.11048
    D8        1.12005  -0.00080   0.00571  -0.04894  -0.04324   1.07681
    D9       -0.96136   0.00030   0.00564  -0.04048  -0.03482  -0.99619
   D10        2.52845  -0.00091  -0.00616  -0.00700  -0.01315   2.51529
   D11        0.50148  -0.00016  -0.00633  -0.00245  -0.00876   0.49272
   D12       -1.76979  -0.00015  -0.00744  -0.00472  -0.01214  -1.78193
   D13       -1.67569   0.00022  -0.00824   0.02141   0.01316  -1.66253
   D14        2.58053   0.00097  -0.00840   0.02596   0.01755   2.59808
   D15        0.30926   0.00098  -0.00951   0.02369   0.01417   0.32344
   D16        0.41258  -0.00028  -0.00732   0.00387  -0.00346   0.40912
   D17       -1.61439   0.00047  -0.00748   0.00842   0.00093  -1.61346
   D18        2.39753   0.00048  -0.00859   0.00615  -0.00244   2.39509
   D19       -1.39337   0.00010  -0.00014   0.06810   0.06801  -1.32536
   D20        1.69117   0.00036  -0.00110   0.08480   0.08377   1.77493
   D21        2.77372   0.00072   0.00036   0.05425   0.05457   2.82829
   D22       -0.42493   0.00099  -0.00060   0.07094   0.07033  -0.35460
   D23        0.68390   0.00017   0.00010   0.06380   0.06385   0.74775
   D24       -2.51476   0.00043  -0.00086   0.08049   0.07961  -2.43515
   D25        1.85759  -0.00026   0.01917  -0.10498  -0.08583   1.77176
   D26       -1.91977   0.00000   0.01225  -0.06964  -0.05736  -1.97714
   D27       -2.35919   0.00014   0.01775  -0.10093  -0.08322  -2.44241
   D28        0.14663   0.00040   0.01083  -0.06559  -0.05475   0.09188
   D29       -0.37724  -0.00004   0.01801  -0.10717  -0.08919  -0.46643
   D30        2.12858   0.00022   0.01108  -0.07183  -0.06072   2.06786
   D31       -0.11614   0.00028  -0.00067   0.03172   0.03102  -0.08513
   D32        3.08101  -0.00008   0.00026   0.01519   0.01547   3.09648
   D33        0.96906   0.00016  -0.00214   0.00937   0.00715   0.97620
   D34       -1.08896   0.00035  -0.00212   0.00317   0.00112  -1.08784
   D35        3.10730  -0.00013  -0.00233   0.00268   0.00037   3.10766
   D36       -1.12612  -0.00003  -0.00186   0.00776   0.00581  -1.12031
   D37        3.09905   0.00016  -0.00184   0.00155  -0.00022   3.09883
   D38        1.01212  -0.00032  -0.00206   0.00107  -0.00097   1.01115
   D39        3.08159   0.00017  -0.00223   0.01319   0.01088   3.09247
   D40        1.02358   0.00036  -0.00221   0.00699   0.00485   1.02842
   D41       -1.06336  -0.00012  -0.00242   0.00650   0.00410  -1.05926
   D42        0.50914   0.00059   0.00220  -0.03289  -0.03073   0.47841
   D43        2.60970   0.00042   0.00236  -0.03252  -0.03022   2.57948
   D44       -1.61532   0.00063   0.00226  -0.02786  -0.02563  -1.64095
   D45        2.53575  -0.00009   0.00171  -0.03282  -0.03106   2.50469
   D46       -1.64688  -0.00026   0.00186  -0.03245  -0.03055  -1.67743
   D47        0.41128  -0.00005   0.00177  -0.02779  -0.02596   0.38532
   D48       -1.63843  -0.00039   0.00170  -0.04219  -0.04042  -1.67886
   D49        0.46213  -0.00056   0.00186  -0.04182  -0.03991   0.42222
   D50        2.52029  -0.00035   0.00176  -0.03716  -0.03532   2.48497
   D51        0.77059   0.00100  -0.00306   0.05648   0.05354   0.82413
   D52       -2.51945   0.00011  -0.00194   0.03607   0.03420  -2.48526
   D53       -1.06412  -0.00011  -0.00275   0.02080   0.01797  -1.04615
   D54        2.90494   0.00102  -0.00367   0.06214   0.05849   2.96343
   D55       -0.38510   0.00013  -0.00255   0.04174   0.03915  -0.34596
   D56        1.07023  -0.00009  -0.00336   0.02647   0.02292   1.09315
   D57       -1.26188   0.00056  -0.00416   0.05605   0.05193  -1.20995
   D58        1.73127  -0.00033  -0.00304   0.03564   0.03259   1.76386
   D59       -3.09658  -0.00055  -0.00385   0.02037   0.01636  -3.08022
   D60        0.00165   0.00005  -0.00265   0.01808   0.01592   0.01757
   D61        3.11541   0.00008  -0.00255   0.01417   0.01212   3.12753
   D62        0.22137  -0.00053   0.00295  -0.03543  -0.03241   0.18897
   D63       -2.26195  -0.00055   0.01006  -0.06634  -0.05612  -2.31807
   D64        1.78908   0.00034  -0.00079   0.01333   0.01267   1.80175
   D65       -1.32432   0.00032  -0.00089   0.01728   0.01650  -1.30782
   D66       -0.31652  -0.00021  -0.00026   0.01047   0.01052  -0.30600
   D67        2.85326  -0.00023  -0.00036   0.01441   0.01435   2.86761
   D68       -2.39905   0.00035  -0.00030   0.01101   0.01085  -2.38820
   D69        0.77073   0.00032  -0.00040   0.01496   0.01468   0.78541
   D70        3.09411  -0.00008  -0.00029   0.00155   0.00124   3.09535
   D71       -0.07537  -0.00001  -0.00016  -0.00204  -0.00217  -0.07755
         Item               Value     Threshold  Converged?
 Maximum Force            0.012184     0.000450     NO 
 RMS     Force            0.001375     0.000300     NO 
 Maximum Displacement     0.422670     0.001800     NO 
 RMS     Displacement     0.084056     0.001200     NO 
 Predicted change in Energy=-1.231071D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 17:29:53 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.984097    2.031367    0.661022
      2          6           0       -2.783519    0.520556    0.542508
      3          1           0       -2.127921    2.579116    0.282704
      4          1           0       -3.141469    2.292499    1.701943
      5          1           0       -3.859408    2.347554    0.104609
      6          7           0       -1.623118    0.063242    1.326050
      7          1           0       -1.815654   -0.846363    1.723829
      8          1           0       -1.477058    0.681960    2.111390
      9          6           0       -2.555650    0.155065   -0.911911
     10          1           0       -3.681282    0.019077    0.893362
     11          8           0       -3.594998    0.141877   -1.713458
     12          1           0       -4.428629    0.300273   -1.265365
     13          8           0       -1.455431   -0.080009   -1.359059
     14          1           0        3.119309   -0.073647    1.750119
     15          6           0        3.457103    0.852774    1.295756
     16          7           0        1.139489    1.409089    0.641550
     17          1           0        3.476029    1.630761    2.051614
     18          1           0        1.134861    1.627445    1.627451
     19          8           0        1.588072   -0.524276   -1.068247
     20          6           0        2.525546    1.286558    0.164594
     21          1           0        4.470392    0.714078    0.935990
     22          6           0        2.519490    0.252266   -0.938523
     23          1           0        0.685598    2.187701    0.183392
     24          8           0        3.534654    0.155500   -1.747751
     25          1           0        2.872170    2.231459   -0.243799
     26          1           0        4.210263    0.824362   -1.611390
     27         29           0        0.074539   -0.319426    0.239503
     28         17           0       -0.030492   -2.573346    0.697553
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528669   0.000000
     3  H    1.084524   2.176001   0.000000
     4  H    1.084653   2.147603   1.767391   0.000000
     5  H    1.084315   2.164998   1.755958   1.752126   0.000000
     6  N    2.483555   1.472958   2.770022   2.723284   3.422134
     7  H    3.282704   2.049572   3.729377   3.407450   4.123095
     8  H    2.489103   2.047994   2.714207   2.351966   3.532275
     9  C    2.485597   1.516853   2.736070   3.426957   2.745925
    10  H    2.142279   1.086535   3.056082   2.472579   2.464887
    11  O    3.095404   2.427195   3.475214   4.061505   2.870590
    12  H    2.965523   2.454245   3.589276   3.798771   2.528280
    13  O    3.297796   2.395924   3.196651   4.223891   3.716785
    14  H    6.547426   6.054319   6.060023   6.693153   7.567854
    15  C    6.578832   6.294689   5.932877   6.766014   7.562046
    16  N    4.170320   4.023591   3.489083   4.497938   5.114489
    17  H    6.620232   6.533904   5.952535   6.659688   7.623206
    18  H    4.250054   4.213788   3.655102   4.328377   5.270706
    19  O    5.516014   4.774621   5.026401   6.162526   6.268814
    20  C    5.581877   5.377337   4.831088   5.957384   6.472786
    21  H    7.574977   7.267152   6.887880   7.811436   8.529069
    22  C    6.001102   5.512471   5.338919   6.571230   6.794756
    23  H    3.703948   3.865631   2.842350   4.118667   4.548499
    24  O    7.198277   6.730369   6.485478   7.812668   7.931488
    25  H    5.929132   5.960896   5.039739   6.320877   6.741588
    26  H    7.640650   7.324244   6.843926   8.196436   8.389538
    27  Cu   3.880613   2.994307   3.640637   4.393584   4.754673
    28  Cl   5.470695   4.144324   5.578456   5.862032   6.263181
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011275   0.000000
     8  H    1.010398   1.612644   0.000000
     9  C    2.426214   2.915060   3.252895   0.000000
    10  H    2.103618   2.217933   2.604152   2.131795   0.000000
    11  O    3.623962   3.994699   4.405317   1.312592   2.611136
    12  H    3.826553   4.132516   4.501103   1.911562   2.301673
    13  O    2.694152   3.197070   3.553179   1.210654   3.168222
    14  H    4.763316   4.995161   4.672049   6.272469   6.854974
    15  C    5.141296   5.556283   5.004037   6.443120   7.198161
    16  N    3.148307   3.871854   3.087954   4.199983   5.023482
    17  H    5.383759   5.851965   5.043498   6.880502   7.427394
    18  H    3.184968   3.851565   2.819621   4.715520   5.130397
    19  O    4.048403   4.414156   4.578222   4.201949   5.648825
    20  C    4.478493   5.081986   4.491814   5.315796   6.376702
    21  H    6.140570   6.524572   6.062571   7.286460   8.181359
    22  C    4.724957   5.204669   5.045692   5.076140   6.469912
    23  H    3.339036   4.223120   3.265197   3.979570   4.927132
    24  O    6.004946   6.456113   6.347235   6.147392   7.685299
    25  H    5.231940   5.943083   5.183015   5.849701   7.009672
    26  H    6.575422   7.087078   6.798896   6.834822   8.318578
    27  Cu   2.051598   2.460429   2.629484   2.910118   3.827310
    28  Cl   3.143733   2.687474   3.832559   4.051052   4.481882
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959592   0.000000
    13  O    2.180041   2.998883   0.000000
    14  H    7.558090   8.136604   5.531300   0.000000
    15  C    7.700187   8.309596   5.661372   1.085728   0.000000
    16  N    5.437578   5.989135   3.599092   2.710557   2.471601
    17  H    8.148127   8.675032   6.235281   1.767245   1.084870
    18  H    5.978307   6.409540   4.306305   2.616637   2.470414
    19  O    5.265384   6.076136   3.089475   3.238972   3.313315
    20  C    6.503725   7.167852   4.476294   2.171774   1.528233
    21  H    8.508673   9.176589   6.404156   1.763163   1.084169
    22  C    6.164388   6.955968   4.010892   2.773950   2.496344
    23  H    5.109494   5.640620   3.479320   3.673047   3.271181
    24  O    7.129748   7.979195   5.010739   3.529889   3.123323
    25  H    6.953453   7.620679   5.031384   3.057826   2.147825
    26  H    7.835707   8.661689   5.742965   3.646415   3.003257
    27  Cu   4.182386   4.788233   2.225653   3.407784   3.732488
    28  Cl   5.088331   5.608417   3.532256   4.156638   4.925390
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.738036   0.000000
    18  H    1.009803   2.379284   0.000000
    19  O    2.619643   4.235811   3.478805   0.000000
    20  C    1.470937   2.140733   2.046988   2.382829   0.000000
    21  H    3.415356   1.753192   3.526772   3.722668   2.169150
    22  C    2.395678   3.428722   3.223746   1.219584   1.512172
    23  H    1.011020   3.403960   1.612771   3.120236   2.048859
    24  O    3.607917   4.076151   4.395181   2.170946   2.440217
    25  H    2.112420   2.448347   2.623862   3.150031   1.086173
    26  H    3.853219   3.821907   4.537965   2.998285   2.491187
    27  Cu   2.069667   4.319388   2.615528   2.010710   2.931251
    28  Cl   4.151118   5.639476   4.457511   3.152219   4.660068
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.744647   0.000000
    23  H    4.130694   2.892709   0.000000
    24  O    2.896564   1.301834   3.997034   0.000000
    25  H    2.499733   2.127024   2.228341   2.647710   0.000000
    26  H    2.563001   1.907552   4.183682   0.960425   2.375020
    27  Cu   4.569109   2.773512   2.581129   4.018350   3.816718
    28  Cl   5.578707   4.142853   4.841974   5.112375   5.691901
                   26         27         28
    26  H    0.000000
    27  Cu   4.673143   0.000000
    28  Cl   5.904204   2.302389   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.15D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.983599   -2.012571   -0.653762
      2          6           0       -2.778856   -0.501700   -0.543415
      3          1           0       -2.130153   -2.560655   -0.269803
      4          1           0       -3.138752   -2.279264   -1.693606
      5          1           0       -3.861447   -2.322930   -0.098065
      6          7           0       -1.614846   -0.052379   -1.326228
      7          1           0       -1.803522    0.855471   -1.729820
      8          1           0       -1.468373   -0.676070   -2.107547
      9          6           0       -2.554085   -0.128463    0.909518
     10          1           0       -3.674106    0.000398   -0.899763
     11          8           0       -3.595692   -0.107545    1.707962
     12          1           0       -4.428499   -0.266062    1.258382
     13          8           0       -1.454462    0.105936    1.358482
     14          1           0        3.129168    0.067981   -1.737349
     15          6           0        3.462889   -0.856789   -1.276656
     16          7           0        1.141752   -1.402425   -0.625953
     17          1           0        3.481669   -1.639197   -2.027940
     18          1           0        1.139311   -1.626477   -1.610583
     19          8           0        1.591177    0.539479    1.073916
     20          6           0        2.526790   -1.281243   -0.145704
     21          1           0        4.475547   -0.719016   -0.914766
     22          6           0        2.520645   -0.240561    0.951387
     23          1           0        0.684224   -2.177018   -0.164613
     24          8           0        3.533760   -0.142117    1.762977
     25          1           0        2.869417   -2.224785    0.269154
     26          1           0        4.207759   -0.813759    1.632446
     27         29           0        0.080810    0.331543   -0.237003
     28         17           0       -0.016178    2.583071   -0.708393
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7675342      0.3327518      0.3085511
 Leave Link  202 at Wed Jul 21 17:29:53 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.7720165707 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2223
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.30%
 GePol: Cavity surface area                          =    296.179 Ang**2
 GePol: Cavity volume                                =    305.882 Ang**3
 Leave Link  301 at Wed Jul 21 17:29:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.22D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.88D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 17:29:54 2021, MaxMem=  4294967296 cpu:        13.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 17:29:54 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999337   -0.036408   -0.000342    0.000565 Ang=  -4.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04766613457    
 Leave Link  401 at Wed Jul 21 17:29:57 2021, MaxMem=  4294967296 cpu:        44.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14825187.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for    946.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1602    997.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    137.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.64D-12 for   1803   1745.
 E= -2747.56157296404    
 DIIS: error= 1.73D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56157296404     IErMin= 1 ErrMin= 1.73D-02
 ErrMax= 1.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 2.00D-01
 IDIUse=3 WtCom= 8.27D-01 WtEn= 1.73D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.52D-02 MaxDP=1.61D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.56D-02    CP:  1.80D+00
 E= -2745.49788282418     Delta-E=        2.063690139865 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 8.44D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.56157296404     IErMin= 1 ErrMin= 1.73D-02
 ErrMax= 8.44D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D+01 BMatP= 2.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D+00 0.872D-02
 Coeff:      0.991D+00 0.872D-02
 Gap=    -0.026 Goal=   None    Shift=    0.000
 Gap=     0.419 Goal=   None    Shift=    0.000
 RMSDP=1.51D-01 MaxDP=2.48D+01 DE= 2.06D+00 OVMax= 4.18D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.24D-03    CP:  9.64D-01 -4.74D-02
 E= -2747.58293526544     Delta-E=       -2.085052441258 Rises=F Damp=F
 DIIS: error= 2.01D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58293526544     IErMin= 3 ErrMin= 2.01D-03
 ErrMax= 2.01D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.20D-03 BMatP= 2.00D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-01 0.180D-01 0.100D+01
 Coeff:     -0.210D-01 0.180D-01 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.13D-03 MaxDP=1.49D-01 DE=-2.09D+00 OVMax= 7.43D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.71D-04    CP:  9.69D-01 -3.69D-02  9.02D-01
 E= -2747.58454447914     Delta-E=       -0.001609213700 Rises=F Damp=F
 DIIS: error= 3.02D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58454447914     IErMin= 4 ErrMin= 3.02D-04
 ErrMax= 3.02D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-04 BMatP= 9.20D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.936D-02 0.391D-03 0.102D+00 0.907D+00
 Coeff:     -0.936D-02 0.391D-03 0.102D+00 0.907D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.88D-04 MaxDP=6.84D-02 DE=-1.61D-03 OVMax= 3.71D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.92D-04    CP:  9.66D-01 -3.59D-02  8.76D-01  1.07D+00
 E= -2747.58463370263     Delta-E=       -0.000089223494 Rises=F Damp=F
 DIIS: error= 1.70D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58463370263     IErMin= 5 ErrMin= 1.70D-04
 ErrMax= 1.70D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-04 BMatP= 3.59D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-02-0.109D-02 0.358D-02 0.401D+00 0.601D+00
 Coeff:     -0.374D-02-0.109D-02 0.358D-02 0.401D+00 0.601D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=2.26D-02 DE=-8.92D-05 OVMax= 1.68D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.78D-05    CP:  9.67D-01 -3.69D-02  8.92D-01  1.05D+00  8.72D-01
 E= -2747.58467472401     Delta-E=       -0.000041021381 Rises=F Damp=F
 DIIS: error= 6.85D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58467472401     IErMin= 6 ErrMin= 6.85D-05
 ErrMax= 6.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-05 BMatP= 1.77D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.787D-03-0.581D-03-0.376D-02 0.119D-02 0.212D+00 0.792D+00
 Coeff:     -0.787D-03-0.581D-03-0.376D-02 0.119D-02 0.212D+00 0.792D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.23D-05 MaxDP=1.27D-02 DE=-4.10D-05 OVMax= 1.51D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.61D-05    CP:  9.67D-01 -3.76D-02  9.02D-01  1.03D+00  8.19D-01
                    CP:  1.29D+00
 E= -2747.58468815370     Delta-E=       -0.000013429692 Rises=F Damp=F
 DIIS: error= 5.50D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58468815370     IErMin= 7 ErrMin= 5.50D-05
 ErrMax= 5.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.51D-06 BMatP= 2.65D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-03-0.158D-04-0.424D-03-0.695D-01-0.392D-01 0.268D+00
 Coeff-Com:  0.841D+00
 Coeff:      0.197D-03-0.158D-04-0.424D-03-0.695D-01-0.392D-01 0.268D+00
 Coeff:      0.841D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.76D-05 MaxDP=2.77D-03 DE=-1.34D-05 OVMax= 1.58D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  9.67D-01 -3.77D-02  9.04D-01  1.03D+00  8.16D-01
                    CP:  1.50D+00  1.41D+00
 E= -2747.58469676788     Delta-E=       -0.000008614179 Rises=F Damp=F
 DIIS: error= 4.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58469676788     IErMin= 8 ErrMin= 4.97D-05
 ErrMax= 4.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-06 BMatP= 7.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-03 0.934D-04-0.169D-02-0.254D-02-0.374D-01-0.118D+00
 Coeff-Com:  0.137D+00 0.102D+01
 Coeff:      0.206D-03 0.934D-04-0.169D-02-0.254D-02-0.374D-01-0.118D+00
 Coeff:      0.137D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=2.45D-03 DE=-8.61D-06 OVMax= 1.71D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.58D-05    CP:  9.67D-01 -3.76D-02  9.04D-01  1.03D+00  8.35D-01
                    CP:  1.65D+00  1.72D+00  1.68D+00
 E= -2747.58470433006     Delta-E=       -0.000007562177 Rises=F Damp=F
 DIIS: error= 4.24D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58470433006     IErMin= 9 ErrMin= 4.24D-05
 ErrMax= 4.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-06 BMatP= 4.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-04 0.316D-04 0.258D-02 0.448D-01 0.207D-01-0.224D+00
 Coeff-Com: -0.718D+00-0.511D-01 0.193D+01
 Coeff:     -0.653D-04 0.316D-04 0.258D-02 0.448D-01 0.207D-01-0.224D+00
 Coeff:     -0.718D+00-0.511D-01 0.193D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=7.12D-05 MaxDP=7.49D-03 DE=-7.56D-06 OVMax= 3.99D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  9.67D-01 -3.76D-02  9.06D-01  1.03D+00  8.33D-01
                    CP:  2.00D+00  2.48D+00  3.00D+00  2.86D+00
 E= -2747.58471796217     Delta-E=       -0.000013632110 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58471796217     IErMin=10 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-06 BMatP= 2.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-03-0.746D-04 0.287D-02 0.160D-01 0.384D-01 0.269D-01
 Coeff-Com: -0.381D+00-0.105D+01 0.790D+00 0.156D+01
 Coeff:     -0.200D-03-0.746D-04 0.287D-02 0.160D-01 0.384D-01 0.269D-01
 Coeff:     -0.381D+00-0.105D+01 0.790D+00 0.156D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.63D-05 MaxDP=1.22D-02 DE=-1.36D-05 OVMax= 5.23D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.66D-05    CP:  9.68D-01 -3.74D-02  9.09D-01  1.02D+00  8.07D-01
                    CP:  2.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58472819493     Delta-E=       -0.000010232760 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58472819493     IErMin=11 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.46D-07 BMatP= 1.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.754D-04-0.338D-04-0.201D-02-0.722D-02 0.158D-01 0.120D+00
 Coeff-Com:  0.195D+00-0.423D+00-0.588D+00 0.589D+00 0.110D+01
 Coeff:     -0.754D-04-0.338D-04-0.201D-02-0.722D-02 0.158D-01 0.120D+00
 Coeff:      0.195D+00-0.423D+00-0.588D+00 0.589D+00 0.110D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.95D-05 MaxDP=4.70D-03 DE=-1.02D-05 OVMax= 2.88D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.46D-05    CP:  9.68D-01 -3.73D-02  9.09D-01  1.02D+00  8.10D-01
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00
 E= -2747.58473037784     Delta-E=       -0.000002182914 Rises=F Damp=F
 DIIS: error= 6.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58473037784     IErMin=12 ErrMin= 6.13D-06
 ErrMax= 6.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-07 BMatP= 5.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04-0.182D-05-0.282D-02-0.653D-03 0.454D-02 0.380D-01
 Coeff-Com:  0.132D+00 0.236D-01-0.322D+00-0.885D-01 0.340D+00 0.876D+00
 Coeff:      0.166D-04-0.182D-05-0.282D-02-0.653D-03 0.454D-02 0.380D-01
 Coeff:      0.132D+00 0.236D-01-0.322D+00-0.885D-01 0.340D+00 0.876D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.20D-03 DE=-2.18D-06 OVMax= 6.16D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.63D-06    CP:  9.68D-01 -3.72D-02  9.09D-01  1.02D+00  8.16D-01
                    CP:  2.72D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.15D+00
 E= -2747.58473053801     Delta-E=       -0.000000160167 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58473053801     IErMin=13 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.22D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04 0.680D-05-0.116D-02 0.925D-03 0.391D-03-0.498D-03
 Coeff-Com:  0.197D-01 0.582D-01-0.112D-01-0.132D+00-0.785D-01 0.384D+00
 Coeff-Com:  0.760D+00
 Coeff:      0.300D-04 0.680D-05-0.116D-02 0.925D-03 0.391D-03-0.498D-03
 Coeff:      0.197D-01 0.582D-01-0.112D-01-0.132D+00-0.785D-01 0.384D+00
 Coeff:      0.760D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.55D-06 MaxDP=6.85D-04 DE=-1.60D-07 OVMax= 1.62D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.16D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.20D+00  1.26D+00
 E= -2747.58473056261     Delta-E=       -0.000000024598 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58473056261     IErMin=14 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-09 BMatP= 3.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.751D-05 0.149D-05 0.194D-03 0.312D-03-0.202D-03-0.516D-02
 Coeff-Com: -0.236D-01-0.116D-01 0.693D-01 0.855D-02-0.839D-01-0.123D+00
 Coeff-Com:  0.166D+00 0.100D+01
 Coeff:      0.751D-05 0.149D-05 0.194D-03 0.312D-03-0.202D-03-0.516D-02
 Coeff:     -0.236D-01-0.116D-01 0.693D-01 0.855D-02-0.839D-01-0.123D+00
 Coeff:      0.166D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.53D-04 DE=-2.46D-08 OVMax= 1.01D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.23D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.17D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.21D+00  1.39D+00  1.45D+00
 E= -2747.58473057229     Delta-E=       -0.000000009682 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58473057229     IErMin=15 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-09 BMatP= 7.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-05-0.115D-05 0.374D-03-0.144D-03-0.221D-03-0.180D-02
 Coeff-Com: -0.140D-01-0.190D-01 0.292D-01 0.363D-01-0.122D-01-0.145D+00
 Coeff-Com: -0.130D+00 0.386D+00 0.870D+00
 Coeff:     -0.438D-05-0.115D-05 0.374D-03-0.144D-03-0.221D-03-0.180D-02
 Coeff:     -0.140D-01-0.190D-01 0.292D-01 0.363D-01-0.122D-01-0.145D+00
 Coeff:     -0.130D+00 0.386D+00 0.870D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.11D-07 MaxDP=1.06D-04 DE=-9.68D-09 OVMax= 7.36D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.18D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.21D+00  1.49D+00  1.58D+00  1.28D+00
 E= -2747.58473057848     Delta-E=       -0.000000006189 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58473057848     IErMin=16 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-09 BMatP= 3.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-05-0.238D-07-0.138D-03-0.218D-03-0.215D-03 0.209D-02
 Coeff-Com:  0.162D-01 0.196D-01-0.445D-01-0.233D-01 0.415D-01 0.112D+00
 Coeff-Com: -0.346D-01-0.617D+00-0.270D+00 0.180D+01
 Coeff:     -0.276D-05-0.238D-07-0.138D-03-0.218D-03-0.215D-03 0.209D-02
 Coeff:      0.162D-01 0.196D-01-0.445D-01-0.233D-01 0.415D-01 0.112D+00
 Coeff:     -0.346D-01-0.617D+00-0.270D+00 0.180D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.04D-07 MaxDP=7.93D-05 DE=-6.19D-09 OVMax= 1.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.66D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.18D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.21D+00  1.51D+00  1.68D+00  1.63D+00
                    CP:  1.65D+00
 E= -2747.58473058728     Delta-E=       -0.000000008805 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58473058728     IErMin=17 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 2.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05-0.295D-06-0.468D-03 0.382D-03 0.566D-03 0.188D-02
 Coeff-Com:  0.164D-01 0.253D-01-0.402D-01-0.419D-01 0.215D-01 0.178D+00
 Coeff-Com:  0.114D+00-0.567D+00-0.995D+00 0.522D+00 0.176D+01
 Coeff:      0.282D-05-0.295D-06-0.468D-03 0.382D-03 0.566D-03 0.188D-02
 Coeff:      0.164D-01 0.253D-01-0.402D-01-0.419D-01 0.215D-01 0.178D+00
 Coeff:      0.114D+00-0.567D+00-0.995D+00 0.522D+00 0.176D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.41D-04 DE=-8.80D-09 OVMax= 1.94D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.16D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.21D+00  1.46D+00  1.80D+00  2.29D+00
                    CP:  1.96D+00  2.94D+00
 E= -2747.58473059676     Delta-E=       -0.000000009481 Rises=F Damp=F
 DIIS: error= 5.46D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58473059676     IErMin=18 ErrMin= 5.46D-07
 ErrMax= 5.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.187D-05 0.491D-06 0.927D-05 0.763D-04 0.138D-03-0.749D-03
 Coeff-Com: -0.584D-02-0.643D-02 0.164D-01 0.682D-02-0.191D-01-0.288D-01
 Coeff-Com:  0.350D-01 0.280D+00-0.258D-01-0.107D+01 0.350D+00 0.146D+01
 Coeff:      0.187D-05 0.491D-06 0.927D-05 0.763D-04 0.138D-03-0.749D-03
 Coeff:     -0.584D-02-0.643D-02 0.164D-01 0.682D-02-0.191D-01-0.288D-01
 Coeff:      0.350D-01 0.280D+00-0.258D-01-0.107D+01 0.350D+00 0.146D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.82D-04 DE=-9.48D-09 OVMax= 1.58D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.65D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.14D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.21D+00  1.41D+00  1.80D+00  2.75D+00
                    CP:  2.23D+00  3.00D+00  1.90D+00
 E= -2747.58473060025     Delta-E=       -0.000000003483 Rises=F Damp=F
 DIIS: error= 1.56D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58473060025     IErMin=19 ErrMin= 1.56D-07
 ErrMax= 1.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-11 BMatP= 5.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-06-0.668D-07 0.132D-03-0.117D-03-0.146D-03-0.530D-03
 Coeff-Com: -0.488D-02-0.708D-02 0.121D-01 0.114D-01-0.742D-02-0.492D-01
 Coeff-Com: -0.261D-01 0.179D+00 0.263D+00-0.251D+00-0.436D+00 0.167D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.548D-06-0.668D-07 0.132D-03-0.117D-03-0.146D-03-0.530D-03
 Coeff:     -0.488D-02-0.708D-02 0.121D-01 0.114D-01-0.742D-02-0.492D-01
 Coeff:     -0.261D-01 0.179D+00 0.263D+00-0.251D+00-0.436D+00 0.167D+00
 Coeff:      0.115D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.67D-07 MaxDP=6.32D-05 DE=-3.48D-09 OVMax= 4.71D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.23D-07    CP:  9.68D-01 -3.72D-02  9.08D-01  1.03D+00  8.14D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.90D+00  1.21D+00  1.41D+00  1.78D+00  2.80D+00
                    CP:  2.42D+00  3.00D+00  2.11D+00  1.31D+00
 E= -2747.58473060062     Delta-E=       -0.000000000372 Rises=F Damp=F
 DIIS: error= 5.90D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58473060062     IErMin=20 ErrMin= 5.90D-08
 ErrMax= 5.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-11 BMatP= 8.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-06-0.630D-07 0.147D-04-0.187D-04-0.390D-04 0.305D-04
 Coeff-Com:  0.353D-03 0.131D-03-0.995D-03 0.296D-03 0.208D-02-0.258D-02
 Coeff-Com: -0.866D-02-0.283D-01 0.383D-01 0.167D+00-0.127D+00-0.242D+00
 Coeff-Com:  0.164D+00 0.104D+01
 Coeff:     -0.298D-06-0.630D-07 0.147D-04-0.187D-04-0.390D-04 0.305D-04
 Coeff:      0.353D-03 0.131D-03-0.995D-03 0.296D-03 0.208D-02-0.258D-02
 Coeff:     -0.866D-02-0.283D-01 0.383D-01 0.167D+00-0.127D+00-0.242D+00
 Coeff:      0.164D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.39D-05 DE=-3.72D-10 OVMax= 1.00D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58473060079     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 4.20D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58473060079     IErMin=20 ErrMin= 4.20D-08
 ErrMax= 4.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.05D-12 BMatP= 1.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-07-0.227D-04 0.274D-04 0.261D-04 0.112D-03 0.102D-02
 Coeff-Com:  0.140D-02-0.258D-02-0.210D-02 0.202D-02 0.873D-02 0.180D-02
 Coeff-Com: -0.455D-01-0.406D-01 0.109D+00 0.462D-01-0.117D+00-0.181D+00
 Coeff-Com:  0.358D+00 0.860D+00
 Coeff:     -0.342D-07-0.227D-04 0.274D-04 0.261D-04 0.112D-03 0.102D-02
 Coeff:      0.140D-02-0.258D-02-0.210D-02 0.202D-02 0.873D-02 0.180D-02
 Coeff:     -0.455D-01-0.406D-01 0.109D+00 0.462D-01-0.117D+00-0.181D+00
 Coeff:      0.358D+00 0.860D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.67D-08 MaxDP=1.13D-05 DE=-1.67D-10 OVMax= 2.61D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  1.00D+00
 E= -2747.58473060080     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58473060080     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-12 BMatP= 7.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-04 0.107D-04 0.233D-04 0.479D-04 0.127D-03 0.216D-03
 Coeff-Com: -0.352D-03-0.518D-03-0.961D-04 0.324D-02 0.275D-02-0.709D-03
 Coeff-Com: -0.217D-01-0.320D-01 0.531D-01 0.544D-01-0.937D-01-0.272D+00
 Coeff-Com:  0.183D+00 0.112D+01
 Coeff:     -0.109D-04 0.107D-04 0.233D-04 0.479D-04 0.127D-03 0.216D-03
 Coeff:     -0.352D-03-0.518D-03-0.961D-04 0.324D-02 0.275D-02-0.709D-03
 Coeff:     -0.217D-01-0.320D-01 0.531D-01 0.544D-01-0.937D-01-0.272D+00
 Coeff:      0.183D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=6.55D-06 DE=-1.46D-11 OVMax= 1.51D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.55D+00
 E= -2747.58473060079     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 3.16D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58473060080     IErMin=20 ErrMin= 3.16D-08
 ErrMax= 3.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-12 BMatP= 2.99D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-05-0.791D-05-0.132D-04-0.417D-04 0.299D-04 0.130D-03
 Coeff-Com: -0.549D-04-0.268D-03-0.102D-03 0.102D-02 0.746D-02 0.238D-02
 Coeff-Com: -0.303D-01 0.128D-02 0.383D-01 0.399D-01-0.118D+00-0.307D+00
 Coeff-Com: -0.800D-01 0.145D+01
 Coeff:     -0.759D-05-0.791D-05-0.132D-04-0.417D-04 0.299D-04 0.130D-03
 Coeff:     -0.549D-04-0.268D-03-0.102D-03 0.102D-02 0.746D-02 0.238D-02
 Coeff:     -0.303D-01 0.128D-02 0.383D-01 0.399D-01-0.118D+00-0.307D+00
 Coeff:     -0.800D-01 0.145D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=7.94D-06 DE= 1.09D-11 OVMax= 1.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.08D-08    CP:  1.00D+00  2.23D+00  1.38D+00
 E= -2747.58473060078     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58473060080     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.40D-13 BMatP= 1.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.835D-05-0.125D-04 0.134D-03 0.285D-03-0.340D-03-0.293D-03
 Coeff-Com:  0.348D-03 0.387D-03-0.781D-03-0.726D-02 0.232D-02 0.292D-01
 Coeff-Com: -0.132D-01-0.410D-01 0.158D-01 0.174D+00 0.946D-02-0.589D+00
 Coeff-Com: -0.329D+00 0.175D+01
 Coeff:     -0.835D-05-0.125D-04 0.134D-03 0.285D-03-0.340D-03-0.293D-03
 Coeff:      0.348D-03 0.387D-03-0.781D-03-0.726D-02 0.232D-02 0.292D-01
 Coeff:     -0.132D-01-0.410D-01 0.158D-01 0.174D+00 0.946D-02-0.589D+00
 Coeff:     -0.329D+00 0.175D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.40D-08 MaxDP=7.83D-06 DE= 8.19D-12 OVMax= 2.06D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  2.89D+00  1.82D+00  2.29D+00
 E= -2747.58473060079     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.72D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58473060080     IErMin=20 ErrMin= 1.72D-08
 ErrMax= 1.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.35D-13 BMatP= 9.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-04 0.106D-03 0.603D-04-0.264D-03-0.330D-04 0.346D-03
 Coeff-Com:  0.127D-03-0.128D-02-0.702D-02 0.961D-04 0.288D-01-0.616D-02
 Coeff-Com: -0.378D-01-0.178D-01 0.136D+00 0.187D+00-0.166D+00-0.102D+01
 Coeff-Com:  0.642D+00 0.126D+01
 Coeff:      0.203D-04 0.106D-03 0.603D-04-0.264D-03-0.330D-04 0.346D-03
 Coeff:      0.127D-03-0.128D-02-0.702D-02 0.961D-04 0.288D-01-0.616D-02
 Coeff:     -0.378D-01-0.178D-01 0.136D+00 0.187D+00-0.166D+00-0.102D+01
 Coeff:      0.642D+00 0.126D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=6.66D-06 DE=-1.00D-11 OVMax= 1.84D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  3.00D+00  2.41D+00  3.00D+00  2.25D+00
 E= -2747.58473060077     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58473060080     IErMin=20 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.29D-13 BMatP= 5.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-04-0.144D-03 0.207D-03 0.144D-03-0.217D-03-0.212D-03
 Coeff-Com:  0.413D-03 0.395D-02-0.799D-03-0.152D-01 0.545D-02 0.225D-01
 Coeff-Com: -0.713D-02-0.986D-01-0.688D-02 0.351D+00 0.206D+00-0.111D+01
 Coeff-Com: -0.849D-03 0.165D+01
 Coeff:     -0.716D-04-0.144D-03 0.207D-03 0.144D-03-0.217D-03-0.212D-03
 Coeff:      0.413D-03 0.395D-02-0.799D-03-0.152D-01 0.545D-02 0.225D-01
 Coeff:     -0.713D-02-0.986D-01-0.688D-02 0.351D+00 0.206D+00-0.111D+01
 Coeff:     -0.849D-03 0.165D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=6.71D-06 DE= 2.09D-11 OVMax= 1.68D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.11D-08    CP:  1.00D+00  3.00D+00  2.66D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00
 E= -2747.58473060082     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 4.72D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58473060082     IErMin=20 ErrMin= 4.72D-09
 ErrMax= 4.72D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-14 BMatP= 2.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-05 0.945D-05-0.245D-04-0.834D-04 0.253D-03 0.658D-03
 Coeff-Com:  0.237D-02-0.140D-02-0.128D-01 0.515D-02 0.191D-01 0.175D-02
 Coeff-Com: -0.797D-01-0.642D-01 0.181D+00 0.456D+00-0.651D+00-0.500D+00
 Coeff-Com:  0.602D+00 0.104D+01
 Coeff:     -0.404D-05 0.945D-05-0.245D-04-0.834D-04 0.253D-03 0.658D-03
 Coeff:      0.237D-02-0.140D-02-0.128D-01 0.515D-02 0.191D-01 0.175D-02
 Coeff:     -0.797D-01-0.642D-01 0.181D+00 0.456D+00-0.651D+00-0.500D+00
 Coeff:      0.602D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.35D-08 MaxDP=2.68D-06 DE=-4.64D-11 OVMax= 8.43D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.44D-09    CP:  1.00D+00  3.00D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  2.92D+00  1.59D+00
 E= -2747.58473060085     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 1.96D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58473060085     IErMin=20 ErrMin= 1.96D-09
 ErrMax= 1.96D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-14 BMatP= 7.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06-0.933D-05-0.171D-04 0.812D-04 0.198D-03 0.633D-03
 Coeff-Com: -0.317D-03-0.317D-02 0.147D-02 0.358D-02 0.486D-03-0.116D-01
 Coeff-Com: -0.133D-01 0.873D-02 0.825D-01-0.263D-02-0.139D+00-0.126D+00
 Coeff-Com:  0.275D+00 0.924D+00
 Coeff:     -0.183D-06-0.933D-05-0.171D-04 0.812D-04 0.198D-03 0.633D-03
 Coeff:     -0.317D-03-0.317D-02 0.147D-02 0.358D-02 0.486D-03-0.116D-01
 Coeff:     -0.133D-01 0.873D-02 0.825D-01-0.263D-02-0.139D+00-0.126D+00
 Coeff:      0.275D+00 0.924D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=5.16D-09 MaxDP=4.97D-07 DE=-2.82D-11 OVMax= 2.04D-07

 Error on total polarization charges =  0.01438
 SCF Done:  E(UBHandHLYP) =  -2747.58473060     A.U. after   28 cycles
            NFock= 28  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739153430538D+03 PE=-9.652731099968D+03 EE= 2.593220922259D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 21 17:34:10 2021, MaxMem=  4294967296 cpu:      4020.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15386015D+03


 **** Warning!!: The largest beta MO coefficient is  0.15146184D+03

 Leave Link  801 at Wed Jul 21 17:34:10 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 17:34:11 2021, MaxMem=  4294967296 cpu:        11.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 17:34:11 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 17:38:42 2021, MaxMem=  4294967296 cpu:      4302.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.64D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.54D+00 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 1.57D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.49D-03 8.98D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-05 7.64D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-07 4.30D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-09 4.99D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-11 3.98D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.00D-13 2.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-15 2.47D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.52D-16 1.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.44 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 17:56:45 2021, MaxMem=  4294967296 cpu:     17298.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 21 17:56:54 2021, MaxMem=  4294967296 cpu:       145.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 17:56:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 18:00:31 2021, MaxMem=  4294967296 cpu:      3463.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.69283101D-01-6.60703688D+00-2.49519951D+00
 Polarizability= 1.73602607D+02-2.40000511D+00 1.52582423D+02
                 3.61356107D+00 2.24163304D+00 1.40137437D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000487522   -0.000071446   -0.000095860
      2        6           0.000287192    0.000537381    0.000317191
      3        1           0.000640241   -0.000027654    0.000257569
      4        1          -0.000011706    0.000040398    0.000061820
      5        1          -0.000044178   -0.000053381   -0.000008649
      6        7          -0.000030305    0.000204771    0.000297527
      7        1          -0.000213807    0.000042447   -0.000009672
      8        1           0.000193028    0.000121313   -0.000423809
      9        6           0.000022718   -0.000220739   -0.000305651
     10        1           0.000029877   -0.000169893   -0.000110687
     11        8           0.000132342    0.000314171   -0.000257788
     12        1           0.000017422   -0.000142710   -0.000158610
     13        8          -0.000028461   -0.000340050    0.000392737
     14        1           0.000060960    0.000101298   -0.000378419
     15        6           0.000398940    0.000282284    0.000116011
     16        7           0.000111842    0.002157289    0.000307056
     17        1           0.000075042   -0.000169292    0.000028369
     18        1           0.000173754    0.000163394    0.000001568
     19        8           0.000105247   -0.000021786   -0.000110460
     20        6           0.000350544   -0.000057878    0.000387988
     21        1          -0.000067664   -0.000090150    0.000153410
     22        6          -0.000107946   -0.000172318   -0.000012466
     23        1          -0.000036442   -0.000338310   -0.000092666
     24        8          -0.000042736   -0.000101099   -0.000066113
     25        1          -0.000031591   -0.000021870   -0.000226079
     26        1          -0.000185590    0.000220617    0.000339038
     27       29          -0.001219721   -0.002161428   -0.000403800
     28       17          -0.000091479   -0.000025358    0.000000445
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002161428 RMS     0.000417891
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 18:00:32 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001909302 RMS     0.000376059
 Search for a local minimum.
 Step number   4 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .37606D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.35D-03 DEPred=-1.23D-03 R= 1.09D+00
 TightC=F SS=  1.41D+00  RLast= 3.55D-01 DXNew= 2.5227D-01 1.0661D+00
 Trust test= 1.09D+00 RLast= 3.55D-01 DXMaxT set to 2.52D-01
 ITU=  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00344   0.00110   0.00180   0.00224   0.00313
     Eigenvalues ---    0.00342   0.00501   0.01240   0.01278   0.01330
     Eigenvalues ---    0.01433   0.01998   0.02331   0.02454   0.03194
     Eigenvalues ---    0.03728   0.03854   0.04236   0.04378   0.04525
     Eigenvalues ---    0.04661   0.04745   0.04760   0.04851   0.04888
     Eigenvalues ---    0.04922   0.05352   0.05552   0.05720   0.05777
     Eigenvalues ---    0.06140   0.07041   0.07233   0.07970   0.08871
     Eigenvalues ---    0.09419   0.11105   0.11941   0.13040   0.13397
     Eigenvalues ---    0.13541   0.14106   0.15112   0.16447   0.16685
     Eigenvalues ---    0.16973   0.17433   0.17518   0.19398   0.20762
     Eigenvalues ---    0.24339   0.24756   0.25400   0.28789   0.30140
     Eigenvalues ---    0.30950   0.33262   0.33647   0.35898   0.36145
     Eigenvalues ---    0.36175   0.36251   0.36334   0.36387   0.36401
     Eigenvalues ---    0.37022   0.37029   0.47150   0.47347   0.47466
     Eigenvalues ---    0.47799   0.49579   0.51656   0.55637   0.55809
     Eigenvalues ---    0.79715   0.83004   0.91402
 Eigenvalue     1 is  -3.44D-03 should be greater than     0.000000 Eigenvector:
                          D25       D12       D18       D27       D15
   1                   -0.29427   0.29303   0.26309  -0.25024   0.24655
                          D11       D29       D10       D17       D16
   1                    0.23826  -0.23746   0.23539   0.20832   0.20545
 RFO step:  Lambda=-3.60088129D-03 EMin=-3.44460984D-03
 I=     1 Eig=   -3.44D-03 Dot1=  4.31D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  4.31D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.53D-05.
 Quintic linear search produced a step of  0.21146.
 Iteration  1 RMS(Cart)=  0.17732955 RMS(Int)=  0.00791209
 Iteration  2 RMS(Cart)=  0.01520120 RMS(Int)=  0.00009580
 Iteration  3 RMS(Cart)=  0.00007214 RMS(Int)=  0.00008554
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00008554
 ITry= 1 IFail=0 DXMaxC= 8.42D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88877  -0.00015   0.00071   0.00049   0.00121   2.88997
    R2        2.04945   0.00038   0.00076   0.00479   0.00555   2.05500
    R3        2.04970   0.00010  -0.00006  -0.00047  -0.00053   2.04917
    R4        2.04906   0.00000   0.00017  -0.00116  -0.00099   2.04807
    R5        2.78349  -0.00064   0.00029  -0.00249  -0.00220   2.78129
    R6        2.86644   0.00036   0.00023   0.00271   0.00295   2.86938
    R7        2.05325   0.00003   0.00006   0.00063   0.00070   2.05395
    R8        1.91103   0.00001  -0.00009   0.00025   0.00016   1.91120
    R9        1.90938  -0.00023   0.00025   0.00041   0.00067   1.91004
   R10        3.87696  -0.00028   0.00467  -0.00003   0.00464   3.88159
   R11        2.48044   0.00012   0.00019   0.00084   0.00103   2.48146
   R12        2.28780  -0.00012  -0.00011  -0.00081  -0.00093   2.28688
   R13        1.81337  -0.00009   0.00001   0.00066   0.00067   1.81404
   R14        2.05173  -0.00027   0.00017   0.00020   0.00037   2.05210
   R15        2.05011  -0.00012   0.00009   0.00037   0.00046   2.05057
   R16        2.88794   0.00014   0.00012   0.00008   0.00020   2.88814
   R17        2.04878  -0.00009   0.00003   0.00019   0.00022   2.04901
   R18        1.90825   0.00004   0.00014   0.00017   0.00031   1.90856
   R19        2.77967   0.00033  -0.00021   0.00132   0.00107   2.78074
   R20        1.91055  -0.00020   0.00015  -0.00234  -0.00218   1.90837
   R21        3.91110   0.00191   0.02409  -0.00867   0.01541   3.92651
   R22        2.30468   0.00021   0.00151   0.00011   0.00164   2.30632
   R23        3.79969   0.00014   0.00395   0.00515   0.00912   3.80882
   R24        2.85759   0.00006   0.00060  -0.00081  -0.00021   2.85738
   R25        2.05257   0.00007  -0.00011  -0.00092  -0.00104   2.05153
   R26        2.46011  -0.00035  -0.00003  -0.00047  -0.00050   2.45961
   R27        1.81494   0.00008  -0.00003  -0.00003  -0.00006   1.81488
   R28        4.35089   0.00003  -0.00397  -0.03005  -0.03402   4.31686
    A1        1.94822  -0.00035   0.00337  -0.01000  -0.00663   1.94159
    A2        1.90856  -0.00002  -0.00139   0.00535   0.00393   1.91249
    A3        1.93300   0.00006  -0.00005   0.00629   0.00622   1.93921
    A4        1.90468  -0.00001  -0.00123  -0.00728  -0.00852   1.89617
    A5        1.88704   0.00032  -0.00045  -0.00040  -0.00085   1.88619
    A6        1.88087   0.00001  -0.00037   0.00635   0.00592   1.88679
    A7        1.94870  -0.00048   0.00005  -0.02286  -0.02289   1.92581
    A8        1.90942   0.00080   0.00430  -0.00943  -0.00534   1.90407
    A9        1.89938  -0.00009  -0.00144   0.02184   0.02049   1.91986
   A10        1.89325  -0.00075   0.00031  -0.00291  -0.00285   1.89040
   A11        1.91332   0.00057  -0.00040   0.00798   0.00771   1.92103
   A12        1.89920  -0.00004  -0.00286   0.00583   0.00297   1.90218
   A13        1.91613   0.00056   0.00006   0.01241   0.01247   1.92860
   A14        1.91477   0.00041  -0.00064  -0.00937  -0.01024   1.90452
   A15        2.01316  -0.00186   0.00217  -0.01176  -0.00980   2.00336
   A16        1.84687  -0.00012  -0.00049  -0.00286  -0.00323   1.84363
   A17        1.77021   0.00063  -0.00090   0.02641   0.02552   1.79573
   A18        1.98913   0.00055  -0.00042  -0.00989  -0.01056   1.97858
   A19        2.05895   0.00088  -0.00142   0.00328   0.00185   2.06080
   A20        2.13821  -0.00077   0.00165  -0.00494  -0.00330   2.13490
   A21        2.08530  -0.00011  -0.00008   0.00148   0.00139   2.08669
   A22        1.98349   0.00022  -0.00023   0.00388   0.00365   1.98714
   A23        1.90261   0.00008  -0.00023   0.00081   0.00057   1.90318
   A24        1.94153  -0.00039   0.00110   0.00368   0.00477   1.94631
   A25        1.89705  -0.00004   0.00027  -0.00079  -0.00052   1.89653
   A26        1.89946   0.00031  -0.00017   0.00089   0.00072   1.90018
   A27        1.88245  -0.00012  -0.00057  -0.00135  -0.00192   1.88053
   A28        1.93950   0.00016  -0.00045  -0.00332  -0.00377   1.93573
   A29        1.91655   0.00002  -0.00002   0.00301   0.00307   1.91962
   A30        1.84819   0.00002   0.00012  -0.00147  -0.00140   1.84679
   A31        1.94754   0.00022   0.00173  -0.00298  -0.00117   1.94636
   A32        1.91798   0.00003  -0.00034  -0.00804  -0.00827   1.90971
   A33        1.93083  -0.00017  -0.00017   0.00643   0.00592   1.93675
   A34        1.90091  -0.00012  -0.00132   0.00248   0.00127   1.90218
   A35        2.02732  -0.00005   0.00287  -0.00081   0.00178   2.02910
   A36        1.93695   0.00058  -0.00003   0.00707   0.00705   1.94400
   A37        1.92650  -0.00021  -0.00058  -0.00187  -0.00240   1.92410
   A38        1.90785  -0.00006  -0.00033  -0.00284  -0.00320   1.90465
   A39        1.86475  -0.00021   0.00134   0.00073   0.00192   1.86668
   A40        1.92854  -0.00016  -0.00095  -0.00369  -0.00456   1.92397
   A41        1.89865   0.00005   0.00059   0.00056   0.00118   1.89983
   A42        2.11316   0.00055   0.00294   0.00153   0.00426   2.11742
   A43        2.07384   0.00029  -0.00142   0.00102  -0.00030   2.07354
   A44        2.09575  -0.00083  -0.00154  -0.00253  -0.00397   2.09178
   A45        1.99163  -0.00080   0.00078  -0.00059   0.00019   1.99182
   A46        1.73871  -0.00062   0.00118  -0.04954  -0.04817   1.69054
   A47        1.61029   0.00050   0.00184   0.02459   0.02658   1.63687
   A48        1.39398  -0.00013  -0.00289   0.00280  -0.00034   1.39364
   A49        2.50212   0.00037   0.00479   0.07226   0.07725   2.57937
   A50        1.63484   0.00025   0.00123   0.01580   0.01710   1.65194
   A51        3.13269  -0.00076  -0.00171  -0.04674  -0.04851   3.08418
   A52        3.30938   0.00031   0.00409   0.01927   0.02337   3.33275
    D1        1.06907  -0.00061  -0.00756  -0.03817  -0.04565   1.02343
    D2       -1.02682   0.00011  -0.01079  -0.01372  -0.02456  -1.05138
    D3       -3.09982  -0.00026  -0.00901  -0.02815  -0.03719  -3.13701
    D4       -1.04025  -0.00035  -0.00728  -0.02617  -0.03334  -1.07360
    D5       -3.13615   0.00036  -0.01050  -0.00172  -0.01226   3.13478
    D6        1.07404  -0.00001  -0.00872  -0.01614  -0.02489   1.04915
    D7       -3.11048  -0.00039  -0.00592  -0.04112  -0.04697   3.12573
    D8        1.07681   0.00032  -0.00914  -0.01668  -0.02588   1.05093
    D9       -0.99619  -0.00005  -0.00736  -0.03110  -0.03852  -1.03470
   D10        2.51529  -0.00005  -0.00278   0.14124   0.13840   2.65369
   D11        0.49272  -0.00046  -0.00185   0.14296   0.14113   0.63384
   D12       -1.78193   0.00001  -0.00257   0.17582   0.17318  -1.60875
   D13       -1.66253   0.00015   0.00278   0.11335   0.11615  -1.54638
   D14        2.59808  -0.00026   0.00371   0.11507   0.11888   2.71696
   D15        0.32344   0.00021   0.00300   0.14793   0.15093   0.47437
   D16        0.40912  -0.00001  -0.00073   0.12327   0.12251   0.53163
   D17       -1.61346  -0.00041   0.00020   0.12499   0.12524  -1.48822
   D18        2.39509   0.00005  -0.00052   0.15785   0.15729   2.55238
   D19       -1.32536  -0.00011   0.01438  -0.09589  -0.08151  -1.40686
   D20        1.77493  -0.00007   0.01771  -0.10084  -0.08311   1.69182
   D21        2.82829   0.00046   0.01154  -0.06027  -0.04872   2.77957
   D22       -0.35460   0.00050   0.01487  -0.06522  -0.05033  -0.40493
   D23        0.74775   0.00023   0.01350  -0.07153  -0.05805   0.68970
   D24       -2.43515   0.00026   0.01683  -0.07648  -0.05966  -2.49481
   D25        1.77176  -0.00074  -0.01815  -0.17656  -0.19456   1.57720
   D26       -1.97714  -0.00036  -0.01213  -0.10666  -0.11885  -2.09599
   D27       -2.44241  -0.00056  -0.01760  -0.15014  -0.16760  -2.61001
   D28        0.09188  -0.00018  -0.01158  -0.08024  -0.09190  -0.00002
   D29       -0.46643  -0.00011  -0.01886  -0.14248  -0.16131  -0.62774
   D30        2.06786   0.00026  -0.01284  -0.07258  -0.08560   1.98226
   D31       -0.08513  -0.00008   0.00656  -0.02596  -0.01941  -0.10454
   D32        3.09648  -0.00010   0.00327  -0.02101  -0.01773   3.07874
   D33        0.97620   0.00008   0.00151   0.01898   0.02042   0.99663
   D34       -1.08784   0.00011   0.00024   0.01482   0.01513  -1.07271
   D35        3.10766   0.00021   0.00008   0.01706   0.01714   3.12480
   D36       -1.12031   0.00001   0.00123   0.01512   0.01628  -1.10403
   D37        3.09883   0.00004  -0.00005   0.01096   0.01098   3.10981
   D38        1.01115   0.00015  -0.00021   0.01320   0.01299   1.02414
   D39        3.09247  -0.00012   0.00230   0.01821   0.02044   3.11290
   D40        1.02842  -0.00009   0.00103   0.01405   0.01514   1.04357
   D41       -1.05926   0.00001   0.00087   0.01629   0.01715  -1.04211
   D42        0.47841   0.00017  -0.00650  -0.01900  -0.02552   0.45289
   D43        2.57948   0.00012  -0.00639  -0.01675  -0.02316   2.55633
   D44       -1.64095  -0.00004  -0.00542  -0.01766  -0.02310  -1.66405
   D45        2.50469   0.00022  -0.00657  -0.02368  -0.03023   2.47446
   D46       -1.67743   0.00017  -0.00646  -0.02143  -0.02786  -1.70529
   D47        0.38532   0.00001  -0.00549  -0.02234  -0.02781   0.35752
   D48       -1.67886  -0.00001  -0.00855  -0.02169  -0.03025  -1.70911
   D49        0.42222  -0.00007  -0.00844  -0.01944  -0.02788   0.39433
   D50        2.48497  -0.00022  -0.00747  -0.02035  -0.02783   2.45714
   D51        0.82413   0.00025   0.01132   0.03846   0.04980   0.87393
   D52       -2.48526  -0.00005   0.00723   0.01919   0.02643  -2.45883
   D53       -1.04615   0.00006   0.00380   0.02423   0.02806  -1.01809
   D54        2.96343   0.00032   0.01237   0.04480   0.05714   3.02057
   D55       -0.34596   0.00001   0.00828   0.02553   0.03377  -0.31218
   D56        1.09315   0.00012   0.00485   0.03058   0.03541   1.12855
   D57       -1.20995   0.00018   0.01098   0.04046   0.05142  -1.15853
   D58        1.76386  -0.00013   0.00689   0.02119   0.02804   1.79190
   D59       -3.08022  -0.00002   0.00346   0.02623   0.02968  -3.05055
   D60        0.01757   0.00009   0.00337   0.02725   0.03074   0.04830
   D61        3.12753   0.00018   0.00256   0.02766   0.03036  -3.12530
   D62        0.18897  -0.00006  -0.00685  -0.02961  -0.03633   0.15264
   D63       -2.31807  -0.00040  -0.01187  -0.09990  -0.11192  -2.42998
   D64        1.80175   0.00031   0.00268   0.00473   0.00745   1.80920
   D65       -1.30782   0.00019   0.00349   0.00425   0.00776  -1.30006
   D66       -0.30600  -0.00014   0.00222  -0.00321  -0.00089  -0.30689
   D67        2.86761  -0.00026   0.00303  -0.00369  -0.00058   2.86704
   D68       -2.38820   0.00014   0.00229   0.00046   0.00281  -2.38539
   D69        0.78541   0.00002   0.00310  -0.00002   0.00312   0.78853
   D70        3.09535  -0.00010   0.00026  -0.00096  -0.00071   3.09464
   D71       -0.07755   0.00003  -0.00046  -0.00047  -0.00092  -0.07847
         Item               Value     Threshold  Converged?
 Maximum Force            0.001909     0.000450     NO 
 RMS     Force            0.000376     0.000300     NO 
 Maximum Displacement     0.841999     0.001800     NO 
 RMS     Displacement     0.181533     0.001200     NO 
 Predicted change in Energy=-1.119487D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 18:00:32 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.645663    2.060516    0.636381
      2          6           0       -2.734276    0.536829    0.539906
      3          1           0       -1.682354    2.422267    0.284610
      4          1           0       -2.775393    2.367419    1.668296
      5          1           0       -3.419551    2.534779    0.044118
      6          7           0       -1.663480   -0.089102    1.332235
      7          1           0       -1.949917   -1.003920    1.654591
      8          1           0       -1.507222    0.457551    2.167921
      9          6           0       -2.560949    0.119976   -0.909841
     10          1           0       -3.705243    0.197909    0.891641
     11          8           0       -3.601087    0.207340   -1.706586
     12          1           0       -4.414359    0.450114   -1.258088
     13          8           0       -1.496198   -0.243262   -1.355774
     14          1           0        3.152836    0.053459    1.767123
     15          6           0        3.378932    0.999588    1.284475
     16          7           0        1.002842    1.323087    0.659470
     17          1           0        3.331515    1.793741    2.022406
     18          1           0        0.991616    1.551526    1.643199
     19          8           0        1.603514   -0.622897   -1.000646
     20          6           0        2.387813    1.307439    0.162546
     21          1           0        4.393800    0.961541    0.904640
     22          6           0        2.460472    0.241016   -0.906939
     23          1           0        0.489491    2.061245    0.199665
     24          8           0        3.471054    0.213454   -1.726723
     25          1           0        2.638629    2.266266   -0.280532
     26          1           0        4.082747    0.946190   -1.620490
     27         29           0        0.058839   -0.490105    0.287276
     28         17           0       -0.039618   -2.736456    0.690556
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529308   0.000000
     3  H    1.087460   2.174073   0.000000
     4  H    1.084375   2.150818   1.764179   0.000000
     5  H    1.083792   2.169612   1.757370   1.755251   0.000000
     6  N    2.463687   1.471794   2.721185   2.717312   3.409954
     7  H    3.303268   2.057097   3.699620   3.470954   4.156421
     8  H    2.492220   2.040191   2.727203   2.346375   3.533047
     9  C    2.482675   1.518412   2.738464   3.426920   2.734686
    10  H    2.158048   1.086904   3.067300   2.484872   2.502175
    11  O    3.136334   2.430360   3.542922   4.091154   2.918029
    12  H    3.051344   2.462312   3.705828   3.863418   2.651644
    13  O    3.255356   2.394782   3.135372   4.194877   3.657389
    14  H    6.239346   6.033058   5.584635   6.364595   7.233392
    15  C    6.151532   6.175746   5.351669   6.316169   7.079172
    16  N    3.722354   3.820805   2.925576   4.047644   4.626490
    17  H    6.141571   6.369573   5.343581   6.144007   7.073871
    18  H    3.808222   4.016110   3.123150   3.854435   4.793980
    19  O    5.285458   4.747071   4.660668   5.936334   6.024419
    20  C    5.111509   5.193461   4.221848   5.481746   5.936823
    21  H    7.129779   7.150027   6.279953   7.345542   8.016485
    22  C    5.636047   5.400580   4.831216   6.210290   6.382830
    23  H    3.165424   3.582218   2.203284   3.593061   3.940690
    24  O    6.812498   6.614250   5.956671   7.428581   7.483639
    25  H    5.367197   5.703699   4.360575   5.754980   6.072811
    26  H    7.183779   7.162868   6.248567   7.737576   7.847229
    27  Cu   3.733882   2.986621   3.393180   4.255059   4.616086
    28  Cl   5.459427   4.242437   5.429161   5.872817   6.295058
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011361   0.000000
     8  H    1.010750   1.611019   0.000000
     9  C    2.424061   2.865801   3.270614   0.000000
    10  H    2.108387   2.260012   2.554916   2.135608   0.000000
    11  O    3.616162   3.935864   4.411199   1.313134   2.600331
    12  H    3.816787   4.083061   4.493221   1.914522   2.277672
    13  O    2.697617   3.137955   3.592726   1.210162   3.182041
    14  H    4.838011   5.212370   4.694686   6.310143   6.915243
    15  C    5.158822   5.705056   4.994876   6.393038   7.140206
    16  N    3.091305   3.888961   3.053687   4.075638   4.846235
    17  H    5.382510   5.987965   5.021948   6.791222   7.303511
    18  H    3.136542   3.896544   2.777825   4.603050   4.945463
    19  O    4.049755   4.452228   4.569886   4.231177   5.695381
    20  C    4.442013   5.136583   4.462638   5.200994   6.236022
    21  H    6.162575   6.683428   6.055737   7.236651   8.134974
    22  C    4.704238   5.250032   5.024365   5.022880   6.422833
    23  H    3.246843   4.178846   3.229974   3.782158   4.641836
    24  O    5.984330   6.504015   6.325430   6.087783   7.639065
    25  H    5.163034   5.957649   5.143390   5.660230   6.774718
    26  H    6.542899   7.135973   6.770419   6.732484   8.217269
    27  Cu   2.054051   2.483678   2.624390   2.944245   3.873878
    28  Cl   3.171303   2.753233   3.812892   4.132504   4.699760
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959948   0.000000
    13  O    2.180979   3.000996   0.000000
    14  H    7.596434   8.159147   5.608390   0.000000
    15  C    7.635101   8.215956   5.681768   1.085922   0.000000
    16  N    5.295212   5.812502   3.572094   2.731542   2.478122
    17  H    8.030132   8.518541   6.234444   1.767959   1.085113
    18  H    5.841303   6.233390   4.290026   2.632571   2.476408
    19  O    5.317473   6.118204   3.143000   3.243208   3.317581
    20  C    6.369521   7.001625   4.449215   2.175406   1.528337
    21  H    8.444261   9.084196   6.422857   1.763088   1.084287
    22  C    6.114169   6.886968   4.011385   2.768601   2.494252
    23  H    4.878892   5.363631   3.416593   3.685313   3.263863
    24  O    7.072172   7.902871   5.001978   3.511954   3.113488
    25  H    6.723605   7.348379   4.954863   3.058401   2.145174
    26  H    7.719755   8.519286   5.710472   3.624585   2.989486
    27  Cu   4.225751   4.825108   2.275672   3.472496   3.773143
    28  Cl   5.205410   5.752374   3.539083   4.374286   5.098749
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.738947   0.000000
    18  H    1.009967   2.382770   0.000000
    19  O    2.627478   4.238510   3.477419   0.000000
    20  C    1.471504   2.141528   2.049702   2.386281   0.000000
    21  H    3.418980   1.752258   3.531063   3.731790   2.166641
    22  C    2.397748   3.427934   3.221517   1.220452   1.512063
    23  H    1.009865   3.386893   1.611127   3.144266   2.042849
    24  O    3.607946   4.070964   4.392542   2.171262   2.437119
    25  H    2.109263   2.450897   2.631396   3.152347   1.085623
    26  H    3.850465   3.814889   4.535767   2.998806   2.486466
    27  Cu   2.077820   4.351671   2.622377   2.015539   2.944630
    28  Cl   4.191370   5.801814   4.511958   3.166572   4.745977
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.745675   0.000000
    23  H    4.117034   2.902167   0.000000
    24  O    2.887069   1.301569   4.001877   0.000000
    25  H    2.487482   2.127384   2.211655   2.645456   0.000000
    26  H    2.544262   1.907407   4.179450   0.960393   2.371405
    27  Cu   4.613058   2.780023   2.588924   4.024227   3.817762
    28  Cl   5.777214   4.203306   4.851687   5.183630   5.757017
                   26         27         28
    26  H    0.000000
    27  Cu   4.679139   0.000000
    28  Cl   5.991386   2.284386   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.586321   -2.127100   -0.727321
      2          6           0       -2.701713   -0.610095   -0.571869
      3          1           0       -1.620418   -2.486439   -0.380223
      4          1           0       -2.700941   -2.395091   -1.771788
      5          1           0       -3.357675   -2.637173   -0.162128
      6          7           0       -1.634169    0.064338   -1.327955
      7          1           0       -1.933002    0.986302   -1.616973
      8          1           0       -1.460663   -0.446194   -2.182864
      9          6           0       -2.549368   -0.248045    0.894858
     10          1           0       -3.674885   -0.273695   -0.919908
     11          8           0       -3.595448   -0.384073    1.676865
     12          1           0       -4.400152   -0.622391    1.210864
     13          8           0       -1.495254    0.114900    1.365609
     14          1           0        3.187814    0.018998   -1.718823
     15          6           0        3.425316   -0.941585   -1.271496
     16          7           0        1.049190   -1.328907   -0.684046
     17          1           0        3.398453   -1.706632   -2.040554
     18          1           0        1.051257   -1.518445   -1.676066
     19          8           0        1.600820    0.559645    1.057424
     20          6           0        2.428878   -1.309935   -0.172749
     21          1           0        4.435711   -0.901747   -0.880095
     22          6           0        2.473182   -0.285554    0.938563
     23          1           0        0.544072   -2.093075   -0.258923
     24          8           0        3.475261   -0.273650    1.769092
     25          1           0        2.691689   -2.281231    0.234795
     26          1           0        4.100296   -0.991366    1.640368
     27         29           0        0.071016    0.452249   -0.250460
     28         17           0       -0.061708    2.710839   -0.566010
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7255336      0.3477071      0.3119177
 Leave Link  202 at Wed Jul 21 18:00:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1574.6035619617 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2172
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.36D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    292.016 Ang**2
 GePol: Cavity volume                                =    305.061 Ang**3
 Leave Link  301 at Wed Jul 21 18:00:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.70D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 18:00:33 2021, MaxMem=  4294967296 cpu:        16.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 18:00:33 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999640   -0.025123    0.003015   -0.008872 Ang=  -3.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04756021337    
 Leave Link  401 at Wed Jul 21 18:00:36 2021, MaxMem=  4294967296 cpu:        38.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14152752.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for    144.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.20D-15 for   1659    498.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2159.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.38D-12 for   1751   1722.
 E= -2747.51948031752    
 DIIS: error= 1.30D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51948031752     IErMin= 1 ErrMin= 1.30D-02
 ErrMax= 1.30D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-01 BMatP= 4.96D-01
 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.66D-02 MaxDP=1.44D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.69D-02    CP:  1.66D+00
 E= -2745.39171403551     Delta-E=        2.127766282008 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.51D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51948031752     IErMin= 1 ErrMin= 1.30D-02
 ErrMax= 6.51D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.79D+01 BMatP= 4.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D+00 0.250D-01
 Coeff:      0.975D+00 0.250D-01
 Gap=    -0.152 Goal=   None    Shift=    0.000
 Gap=     0.438 Goal=   None    Shift=    0.000
 RMSDP=1.38D-01 MaxDP=2.22D+01 DE= 2.13D+00 OVMax= 5.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  9.96D-01 -1.03D-01
 E= -2747.57675114112     Delta-E=       -2.185037105603 Rises=F Damp=F
 DIIS: error= 4.00D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57675114112     IErMin= 3 ErrMin= 4.00D-03
 ErrMax= 4.00D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-02 BMatP= 4.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.653D-02 0.427D-01 0.964D+00
 Coeff:     -0.653D-02 0.427D-01 0.964D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.46D-03 MaxDP=4.74D-01 DE=-2.19D+00 OVMax= 1.15D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.04D-03    CP:  9.93D-01 -6.51D-02  8.26D-01
 E= -2747.58331677970     Delta-E=       -0.006565638587 Rises=F Damp=F
 DIIS: error= 5.67D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58331677970     IErMin= 4 ErrMin= 5.67D-04
 ErrMax= 5.67D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-03 BMatP= 5.14D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-01 0.500D-02 0.162D+00 0.844D+00
 Coeff:     -0.112D-01 0.500D-02 0.162D+00 0.844D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.74D-04 MaxDP=6.57D-02 DE=-6.57D-03 OVMax= 9.08D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.09D-04    CP:  9.91D-01 -6.38D-02  8.10D-01  1.06D+00
 E= -2747.58361552271     Delta-E=       -0.000298743003 Rises=F Damp=F
 DIIS: error= 4.75D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58361552271     IErMin= 5 ErrMin= 4.75D-04
 ErrMax= 4.75D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-03 BMatP= 2.10D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-02-0.103D-02 0.259D-01 0.430D+00 0.550D+00
 Coeff:     -0.489D-02-0.103D-02 0.259D-01 0.430D+00 0.550D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.14D-04 MaxDP=2.65D-02 DE=-2.99D-04 OVMax= 4.86D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.50D-04    CP:  9.92D-01 -6.56D-02  8.20D-01  1.06D+00  9.14D-01
 E= -2747.58385095475     Delta-E=       -0.000235432043 Rises=F Damp=F
 DIIS: error= 1.19D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58385095475     IErMin= 6 ErrMin= 1.19D-04
 ErrMax= 1.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.48D-05 BMatP= 1.24D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02-0.994D-03 0.748D-02 0.558D-01 0.177D+00 0.763D+00
 Coeff:     -0.175D-02-0.994D-03 0.748D-02 0.558D-01 0.177D+00 0.763D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=3.68D-02 DE=-2.35D-04 OVMax= 1.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.52D-05    CP:  9.93D-01 -6.75D-02  8.31D-01  1.04D+00  8.84D-01
                    CP:  1.14D+00
 E= -2747.58388250079     Delta-E=       -0.000031546037 Rises=F Damp=F
 DIIS: error= 7.97D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58388250079     IErMin= 7 ErrMin= 7.97D-05
 ErrMax= 7.97D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-05 BMatP= 9.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-04-0.112D-03 0.383D-02-0.622D-01-0.579D-01 0.214D+00
 Coeff-Com:  0.903D+00
 Coeff:     -0.695D-04-0.112D-03 0.383D-02-0.622D-01-0.579D-01 0.214D+00
 Coeff:      0.903D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=2.22D-02 DE=-3.15D-05 OVMax= 1.74D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  9.93D-01 -6.89D-02  8.37D-01  1.01D+00  8.52D-01
                    CP:  1.24D+00  1.42D+00
 E= -2747.58389916199     Delta-E=       -0.000016661198 Rises=F Damp=F
 DIIS: error= 6.66D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58389916199     IErMin= 8 ErrMin= 6.66D-05
 ErrMax= 6.66D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.96D-06 BMatP= 2.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03 0.546D-04-0.267D-02-0.737D-02-0.221D-01-0.835D-01
 Coeff-Com:  0.115D+00 0.100D+01
 Coeff:      0.212D-03 0.546D-04-0.267D-02-0.737D-02-0.221D-01-0.835D-01
 Coeff:      0.115D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.82D-05 MaxDP=4.39D-03 DE=-1.67D-05 OVMax= 1.70D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.50D-05    CP:  9.94D-01 -6.90D-02  8.38D-01  1.02D+00  8.58D-01
                    CP:  1.33D+00  1.60D+00  1.21D+00
 E= -2747.58391091172     Delta-E=       -0.000011749730 Rises=F Damp=F
 DIIS: error= 5.92D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58391091172     IErMin= 9 ErrMin= 5.92D-05
 ErrMax= 5.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-06 BMatP= 6.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-04 0.852D-04-0.510D-03 0.187D-01 0.145D-01-0.952D-01
 Coeff-Com: -0.348D+00 0.705D-01 0.134D+01
 Coeff:      0.955D-04 0.852D-04-0.510D-03 0.187D-01 0.145D-01-0.952D-01
 Coeff:     -0.348D+00 0.705D-01 0.134D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.93D-05 MaxDP=1.13D-02 DE=-1.17D-05 OVMax= 2.55D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  9.94D-01 -6.94D-02  8.41D-01  1.01D+00  8.43D-01
                    CP:  1.43D+00  1.89D+00  1.73D+00  2.30D+00
 E= -2747.58392534347     Delta-E=       -0.000014431752 Rises=F Damp=F
 DIIS: error= 4.64D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58392534347     IErMin=10 ErrMin= 4.64D-05
 ErrMax= 4.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-06 BMatP= 5.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-03-0.514D-04 0.291D-02 0.126D-01 0.292D-01 0.648D-01
 Coeff-Com: -0.266D+00-0.130D+01 0.589D+00 0.186D+01
 Coeff:     -0.163D-03-0.514D-04 0.291D-02 0.126D-01 0.292D-01 0.648D-01
 Coeff:     -0.266D+00-0.130D+01 0.589D+00 0.186D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=2.56D-02 DE=-1.44D-05 OVMax= 5.37D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.41D-05    CP:  9.95D-01 -7.01D-02  8.46D-01  1.00D+00  8.19D-01
                    CP:  1.65D+00  2.40D+00  2.80D+00  3.00D+00  2.33D+00
 E= -2747.58394626818     Delta-E=       -0.000020924712 Rises=F Damp=F
 DIIS: error= 2.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58394626818     IErMin=11 ErrMin= 2.57D-05
 ErrMax= 2.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-06 BMatP= 3.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03-0.655D-04-0.171D-03-0.315D-02 0.890D-02 0.924D-01
 Coeff-Com:  0.136D+00-0.609D+00-0.558D+00 0.684D+00 0.125D+01
 Coeff:     -0.123D-03-0.655D-04-0.171D-03-0.315D-02 0.890D-02 0.924D-01
 Coeff:      0.136D+00-0.609D+00-0.558D+00 0.684D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.87D-05 MaxDP=1.37D-02 DE=-2.09D-05 OVMax= 4.09D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  9.95D-01 -7.05D-02  8.49D-01  1.00D+00  8.07D-01
                    CP:  1.82D+00  2.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00
 E= -2747.58395394183     Delta-E=       -0.000007673646 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58395394183     IErMin=12 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-07 BMatP= 1.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.540D-05-0.957D-05-0.231D-02-0.329D-02-0.243D-02 0.235D-01
 Coeff-Com:  0.176D+00 0.160D+00-0.475D+00-0.360D+00 0.591D+00 0.892D+00
 Coeff:     -0.540D-05-0.957D-05-0.231D-02-0.329D-02-0.243D-02 0.235D-01
 Coeff:      0.176D+00 0.160D+00-0.475D+00-0.360D+00 0.591D+00 0.892D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.01D-05 MaxDP=4.55D-03 DE=-7.67D-06 OVMax= 1.65D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.63D-06    CP:  9.96D-01 -7.05D-02  8.50D-01  1.00D+00  8.04D-01
                    CP:  1.88D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.46D+00
 E= -2747.58395514516     Delta-E=       -0.000001203329 Rises=F Damp=F
 DIIS: error= 4.74D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58395514516     IErMin=13 ErrMin= 4.74D-06
 ErrMax= 4.74D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-07 BMatP= 6.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-04 0.105D-04-0.122D-02-0.377D-03-0.183D-02-0.720D-02
 Coeff-Com:  0.391D-01 0.154D+00-0.378D-01-0.254D+00-0.871D-01 0.314D+00
 Coeff-Com:  0.881D+00
 Coeff:      0.325D-04 0.105D-04-0.122D-02-0.377D-03-0.183D-02-0.720D-02
 Coeff:      0.391D-01 0.154D+00-0.378D-01-0.254D+00-0.871D-01 0.314D+00
 Coeff:      0.881D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.61D-05 MaxDP=2.15D-03 DE=-1.20D-06 OVMax= 5.14D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.21D-06    CP:  9.96D-01 -7.05D-02  8.50D-01  1.01D+00  8.05D-01
                    CP:  1.91D+00  2.91D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.69D+00  1.61D+00  1.55D+00
 E= -2747.58395529228     Delta-E=       -0.000000147128 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58395529228     IErMin=14 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-08 BMatP= 1.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04 0.285D-05-0.199D-04 0.482D-03 0.463D-03-0.349D-02
 Coeff-Com: -0.218D-01-0.172D-01 0.790D-01 0.306D-01-0.126D+00-0.102D+00
 Coeff-Com:  0.218D+00 0.941D+00
 Coeff:      0.147D-04 0.285D-05-0.199D-04 0.482D-03 0.463D-03-0.349D-02
 Coeff:     -0.218D-01-0.172D-01 0.790D-01 0.306D-01-0.126D+00-0.102D+00
 Coeff:      0.218D+00 0.941D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.96D-06 MaxDP=7.85D-04 DE=-1.47D-07 OVMax= 1.49D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  9.96D-01 -7.05D-02  8.50D-01  1.01D+00  8.06D-01
                    CP:  1.91D+00  2.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.72D+00  1.66D+00  1.78D+00  1.49D+00
 E= -2747.58395532104     Delta-E=       -0.000000028755 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58395532104     IErMin=15 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.03D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-05-0.848D-06 0.317D-03 0.465D-04 0.416D-03 0.139D-02
 Coeff-Com: -0.139D-01-0.467D-01 0.276D-01 0.755D-01-0.813D-02-0.108D+00
 Coeff-Com: -0.163D+00 0.265D+00 0.969D+00
 Coeff:     -0.293D-05-0.848D-06 0.317D-03 0.465D-04 0.416D-03 0.139D-02
 Coeff:     -0.139D-01-0.467D-01 0.276D-01 0.755D-01-0.813D-02-0.108D+00
 Coeff:     -0.163D+00 0.265D+00 0.969D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=3.40D-04 DE=-2.88D-08 OVMax= 8.54D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.77D-07    CP:  9.96D-01 -7.05D-02  8.50D-01  1.01D+00  8.06D-01
                    CP:  1.92D+00  2.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.68D+00  1.89D+00  1.85D+00  1.58D+00
 E= -2747.58395533695     Delta-E=       -0.000000015911 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58395533695     IErMin=16 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.44D-09 BMatP= 9.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-05-0.855D-06 0.596D-05-0.158D-03-0.313D-03 0.146D-03
 Coeff-Com:  0.721D-02 0.159D-01-0.255D-01-0.227D-01 0.356D-01 0.429D-01
 Coeff-Com: -0.402D-01-0.313D+00-0.109D+00 0.141D+01
 Coeff:     -0.411D-05-0.855D-06 0.596D-05-0.158D-03-0.313D-03 0.146D-03
 Coeff:      0.721D-02 0.159D-01-0.255D-01-0.227D-01 0.356D-01 0.429D-01
 Coeff:     -0.402D-01-0.313D+00-0.109D+00 0.141D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=3.71D-04 DE=-1.59D-08 OVMax= 1.26D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  9.96D-01 -7.05D-02  8.50D-01  1.01D+00  8.06D-01
                    CP:  1.92D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.74D+00  1.69D+00  1.94D+00  2.09D+00  2.07D+00
                    CP:  2.48D+00
 E= -2747.58395535215     Delta-E=       -0.000000015199 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58395535215     IErMin=17 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-09 BMatP= 5.44D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-07-0.511D-06-0.315D-03-0.156D-04-0.390D-03-0.136D-02
 Coeff-Com:  0.157D-01 0.529D-01-0.362D-01-0.820D-01 0.189D-01 0.120D+00
 Coeff-Com:  0.143D+00-0.375D+00-0.102D+01 0.493D+00 0.167D+01
 Coeff:      0.558D-07-0.511D-06-0.315D-03-0.156D-04-0.390D-03-0.136D-02
 Coeff:      0.157D-01 0.529D-01-0.362D-01-0.820D-01 0.189D-01 0.120D+00
 Coeff:      0.143D+00-0.375D+00-0.102D+01 0.493D+00 0.167D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=5.52D-04 DE=-1.52D-08 OVMax= 2.29D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  9.96D-01 -7.06D-02  8.50D-01  1.01D+00  8.05D-01
                    CP:  1.93D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.71D+00  2.01D+00  2.37D+00  2.70D+00
                    CP:  3.00D+00  2.66D+00
 E= -2747.58395537129     Delta-E=       -0.000000019139 Rises=F Damp=F
 DIIS: error= 8.25D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58395537129     IErMin=18 ErrMin= 8.25D-07
 ErrMax= 8.25D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-09 BMatP= 3.67D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05 0.473D-06-0.623D-04 0.930D-04 0.221D-03-0.431D-04
 Coeff-Com: -0.232D-02-0.484D-02 0.914D-02 0.643D-02-0.176D-01-0.100D-01
 Coeff-Com:  0.406D-01 0.155D+00-0.556D-01-0.878D+00 0.166D+00 0.159D+01
 Coeff:      0.244D-05 0.473D-06-0.623D-04 0.930D-04 0.221D-03-0.431D-04
 Coeff:     -0.232D-02-0.484D-02 0.914D-02 0.643D-02-0.176D-01-0.100D-01
 Coeff:      0.406D-01 0.155D+00-0.556D-01-0.878D+00 0.166D+00 0.159D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.11D-06 MaxDP=3.48D-04 DE=-1.91D-08 OVMax= 2.16D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-06    CP:  9.96D-01 -7.06D-02  8.50D-01  1.01D+00  8.05D-01
                    CP:  1.93D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.72D+00  2.03D+00  2.55D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00
 E= -2747.58395538065     Delta-E=       -0.000000009360 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58395538065     IErMin=19 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-10 BMatP= 1.43D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-06-0.878D-07 0.107D-03-0.138D-04 0.137D-03 0.634D-03
 Coeff-Com: -0.504D-02-0.184D-01 0.112D-01 0.279D-01-0.467D-02-0.391D-01
 Coeff-Com: -0.494D-01 0.119D+00 0.340D+00-0.132D+00-0.574D+00-0.312D-01
 Coeff-Com:  0.135D+01
 Coeff:     -0.160D-06-0.878D-07 0.107D-03-0.138D-04 0.137D-03 0.634D-03
 Coeff:     -0.504D-02-0.184D-01 0.112D-01 0.279D-01-0.467D-02-0.391D-01
 Coeff:     -0.494D-01 0.119D+00 0.340D+00-0.132D+00-0.574D+00-0.312D-01
 Coeff:      0.135D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=2.60D-04 DE=-9.36D-09 OVMax= 8.85D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.23D-07    CP:  9.96D-01 -7.06D-02  8.50D-01  1.01D+00  8.05D-01
                    CP:  1.93D+00  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.76D+00  1.73D+00  2.04D+00  2.64D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00  1.64D+00
 E= -2747.58395538212     Delta-E=       -0.000000001474 Rises=F Damp=F
 DIIS: error= 1.61D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538212     IErMin=20 ErrMin= 1.61D-07
 ErrMax= 1.61D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-11 BMatP= 3.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-06-0.357D-07 0.276D-04-0.337D-04-0.536D-04 0.110D-03
 Coeff-Com:  0.362D-03-0.872D-03-0.120D-02 0.114D-02 0.438D-02-0.226D-02
 Coeff-Com: -0.159D-01-0.318D-01 0.479D-01 0.235D+00-0.106D+00-0.445D+00
 Coeff-Com:  0.165D+00 0.115D+01
 Coeff:     -0.493D-06-0.357D-07 0.276D-04-0.337D-04-0.536D-04 0.110D-03
 Coeff:      0.362D-03-0.872D-03-0.120D-02 0.114D-02 0.438D-02-0.226D-02
 Coeff:     -0.159D-01-0.318D-01 0.479D-01 0.235D+00-0.106D+00-0.445D+00
 Coeff:      0.165D+00 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.24D-07 MaxDP=5.49D-05 DE=-1.47D-09 OVMax= 2.74D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58395538230     Delta-E=       -0.000000000179 Rises=F Damp=F
 DIIS: error= 7.36D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538230     IErMin=20 ErrMin= 7.36D-08
 ErrMax= 7.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-11 BMatP= 9.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-06-0.218D-04 0.683D-05-0.389D-04-0.151D-03 0.134D-02
 Coeff-Com:  0.454D-02-0.310D-02-0.683D-02 0.226D-02 0.926D-02 0.775D-02
 Coeff-Com: -0.416D-01-0.768D-01 0.115D+00 0.120D+00-0.141D+00-0.316D+00
 Coeff-Com:  0.385D+00 0.940D+00
 Coeff:     -0.117D-06-0.218D-04 0.683D-05-0.389D-04-0.151D-03 0.134D-02
 Coeff:      0.454D-02-0.310D-02-0.683D-02 0.226D-02 0.926D-02 0.775D-02
 Coeff:     -0.416D-01-0.768D-01 0.115D+00 0.120D+00-0.141D+00-0.316D+00
 Coeff:      0.385D+00 0.940D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.35D-05 DE=-1.79D-10 OVMax= 8.56D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.00D+00
 E= -2747.58395538238     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 3.57D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538238     IErMin=20 ErrMin= 3.57D-08
 ErrMax= 3.57D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.45D-12 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-04 0.582D-05 0.223D-05-0.409D-04 0.277D-03 0.131D-02
 Coeff-Com: -0.685D-03-0.188D-02-0.393D-03 0.322D-02 0.579D-02-0.208D-02
 Coeff-Com: -0.319D-01-0.306D-01 0.545D-01 0.805D-01-0.118D+00-0.204D+00
 Coeff-Com:  0.237D+00 0.101D+01
 Coeff:     -0.126D-04 0.582D-05 0.223D-05-0.409D-04 0.277D-03 0.131D-02
 Coeff:     -0.685D-03-0.188D-02-0.393D-03 0.322D-02 0.579D-02-0.208D-02
 Coeff:     -0.319D-01-0.306D-01 0.545D-01 0.805D-01-0.118D+00-0.204D+00
 Coeff:      0.237D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=2.11D-05 DE=-7.55D-11 OVMax= 2.36D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.06D-08    CP:  1.00D+00  1.48D+00
 E= -2747.58395538238     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 2.55D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538238     IErMin=20 ErrMin= 2.55D-08
 ErrMax= 2.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-12 BMatP= 6.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.972D-06 0.613D-05 0.949D-05-0.154D-03-0.398D-03 0.332D-03
 Coeff-Com:  0.625D-03-0.500D-03-0.725D-03 0.456D-03 0.762D-02 0.579D-02
 Coeff-Com: -0.327D-01-0.956D-02 0.530D-01 0.371D-01-0.128D+00-0.164D+00
 Coeff-Com:  0.184D+00 0.105D+01
 Coeff:     -0.972D-06 0.613D-05 0.949D-05-0.154D-03-0.398D-03 0.332D-03
 Coeff:      0.625D-03-0.500D-03-0.725D-03 0.456D-03 0.762D-02 0.579D-02
 Coeff:     -0.327D-01-0.956D-02 0.530D-01 0.371D-01-0.128D+00-0.164D+00
 Coeff:      0.184D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.90D-08 MaxDP=5.08D-06 DE=-9.09D-13 OVMax= 1.33D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.54D-08    CP:  1.00D+00  1.65D+00  1.12D+00
 E= -2747.58395538233     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 2.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395538238     IErMin=20 ErrMin= 2.11D-08
 ErrMax= 2.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.61D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05-0.113D-04-0.463D-05 0.613D-04 0.125D-04-0.857D-04
 Coeff-Com:  0.404D-04-0.782D-04 0.167D-04 0.103D-04 0.159D-02 0.191D-02
 Coeff-Com: -0.434D-02-0.581D-02 0.157D-01 0.213D-01-0.550D-01-0.172D+00
 Coeff-Com:  0.148D+00 0.105D+01
 Coeff:     -0.139D-05-0.113D-04-0.463D-05 0.613D-04 0.125D-04-0.857D-04
 Coeff:      0.404D-04-0.782D-04 0.167D-04 0.103D-04 0.159D-02 0.191D-02
 Coeff:     -0.434D-02-0.581D-02 0.157D-01 0.213D-01-0.550D-01-0.172D+00
 Coeff:      0.148D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=2.10D-06 DE= 4.73D-11 OVMax= 9.77D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.68D+00  1.08D+00  1.40D+00
 E= -2747.58395538239     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538239     IErMin=20 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-13 BMatP= 7.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-05 0.447D-04 0.992D-04-0.109D-03-0.158D-03 0.190D-03
 Coeff-Com:  0.146D-03-0.237D-03-0.230D-02-0.172D-02 0.110D-01 0.252D-02
 Coeff-Com: -0.174D-01-0.129D-01 0.481D-01 0.571D-01-0.912D-01-0.411D+00
 Coeff-Com:  0.127D+00 0.129D+01
 Coeff:      0.317D-05 0.447D-04 0.992D-04-0.109D-03-0.158D-03 0.190D-03
 Coeff:      0.146D-03-0.237D-03-0.230D-02-0.172D-02 0.110D-01 0.252D-02
 Coeff:     -0.174D-01-0.129D-01 0.481D-01 0.571D-01-0.912D-01-0.411D+00
 Coeff:      0.127D+00 0.129D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.99D-08 MaxDP=2.32D-06 DE=-5.64D-11 OVMax= 1.14D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.72D+00  1.20D+00  1.49D+00  1.63D+00
 E= -2747.58395538236     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 1.42D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395538239     IErMin=20 ErrMin= 1.42D-08
 ErrMax= 1.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-13 BMatP= 4.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04 0.178D-04-0.305D-04-0.950D-05 0.335D-04 0.229D-04
 Coeff-Com: -0.229D-03-0.930D-03-0.101D-02 0.445D-02 0.172D-02-0.483D-02
 Coeff-Com: -0.109D-01 0.662D-02 0.423D-01 0.619D-01-0.168D+00-0.558D+00
 Coeff-Com:  0.217D+00 0.141D+01
 Coeff:      0.156D-04 0.178D-04-0.305D-04-0.950D-05 0.335D-04 0.229D-04
 Coeff:     -0.229D-03-0.930D-03-0.101D-02 0.445D-02 0.172D-02-0.483D-02
 Coeff:     -0.109D-01 0.662D-02 0.423D-01 0.619D-01-0.168D+00-0.558D+00
 Coeff:      0.217D+00 0.141D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.10D-06 DE= 3.00D-11 OVMax= 1.36D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.87D-09    CP:  1.00D+00  1.77D+00  1.24D+00  1.67D+00  2.36D+00
                    CP:  1.98D+00
 E= -2747.58395538248     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58395538248     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-13 BMatP= 3.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.559D-04 0.354D-05 0.738D-04-0.125D-03 0.856D-04 0.506D-03
 Coeff-Com:  0.200D-02 0.198D-03-0.120D-01-0.796D-03 0.215D-01 0.947D-02
 Coeff-Com: -0.582D-01-0.518D-01 0.140D+00 0.437D+00-0.382D+00-0.144D+01
 Coeff-Com:  0.403D+00 0.193D+01
 Coeff:     -0.559D-04 0.354D-05 0.738D-04-0.125D-03 0.856D-04 0.506D-03
 Coeff:      0.200D-02 0.198D-03-0.120D-01-0.796D-03 0.215D-01 0.947D-02
 Coeff:     -0.582D-01-0.518D-01 0.140D+00 0.437D+00-0.382D+00-0.144D+01
 Coeff:      0.403D+00 0.193D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=3.00D-06 DE=-1.26D-10 OVMax= 2.30D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.86D+00  1.33D+00  2.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00
 E= -2747.58395538235     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 3.92D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58395538248     IErMin=20 ErrMin= 3.92D-09
 ErrMax= 3.92D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-14 BMatP= 1.82D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-05-0.721D-05-0.612D-04 0.776D-04 0.345D-03 0.948D-03
 Coeff-Com: -0.995D-04-0.572D-02 0.104D-03 0.927D-02 0.419D-02-0.223D-01
 Coeff-Com: -0.234D-01 0.392D-01 0.175D+00-0.110D-01-0.506D+00-0.218D+00
 Coeff-Com:  0.626D+00 0.931D+00
 Coeff:     -0.255D-05-0.721D-05-0.612D-04 0.776D-04 0.345D-03 0.948D-03
 Coeff:     -0.995D-04-0.572D-02 0.104D-03 0.927D-02 0.419D-02-0.223D-01
 Coeff:     -0.234D-01 0.392D-01 0.175D+00-0.110D-01-0.506D+00-0.218D+00
 Coeff:      0.626D+00 0.931D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.17D-08 MaxDP=1.16D-06 DE= 1.29D-10 OVMax= 7.04D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.46D-09    CP:  1.00D+00  1.89D+00  1.42D+00  2.10D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.62D+00
 E= -2747.58395538238     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.65D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58395538248     IErMin=20 ErrMin= 1.65D-09
 ErrMax= 1.65D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-14 BMatP= 4.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.804D-05 0.166D-04 0.578D-05-0.592D-05-0.102D-03-0.738D-04
 Coeff-Com:  0.461D-03 0.390D-03-0.138D-02-0.923D-03 0.569D-02 0.320D-02
 Coeff-Com: -0.205D-01-0.342D-01 0.961D-01 0.148D+00-0.214D+00-0.231D+00
 Coeff-Com:  0.461D+00 0.786D+00
 Coeff:     -0.804D-05 0.166D-04 0.578D-05-0.592D-05-0.102D-03-0.738D-04
 Coeff:      0.461D-03 0.390D-03-0.138D-02-0.923D-03 0.569D-02 0.320D-02
 Coeff:     -0.205D-01-0.342D-01 0.961D-01 0.148D+00-0.214D+00-0.231D+00
 Coeff:      0.461D+00 0.786D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.32D-09 MaxDP=4.61D-07 DE=-2.46D-11 OVMax= 2.33D-07

 Error on total polarization charges =  0.01436
 SCF Done:  E(UBHandHLYP) =  -2747.58395538     A.U. after   29 cycles
            NFock= 29  Conv=0.43D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739129016098D+03 PE=-9.656217059302D+03 EE= 2.594900525860D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 18:05:00 2021, MaxMem=  4294967296 cpu:      4191.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11021625D+03


 **** Warning!!: The largest beta MO coefficient is  0.10880238D+03

 Leave Link  801 at Wed Jul 21 18:05:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 18:05:01 2021, MaxMem=  4294967296 cpu:        10.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 18:05:01 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 18:09:34 2021, MaxMem=  4294967296 cpu:      4342.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.71D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.04D+00 5.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-01 1.65D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-03 7.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-05 7.99D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-07 4.65D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-09 4.45D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-11 3.89D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.99D-13 2.99D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.16D-15 4.14D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-15 3.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.23 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 18:27:52 2021, MaxMem=  4294967296 cpu:     17552.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed Jul 21 18:28:02 2021, MaxMem=  4294967296 cpu:       156.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 18:28:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 18:31:42 2021, MaxMem=  4294967296 cpu:      3510.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.74462677D-01-6.76029528D+00-2.81957874D+00
 Polarizability= 1.70759733D+02-2.11282587D+00 1.55420100D+02
                 3.73072437D+00 2.83980827D+00 1.39517687D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000477596    0.000059193   -0.000375332
      2        6           0.002541643    0.000446917   -0.000871475
      3        1          -0.002736849   -0.000487957    0.000295706
      4        1          -0.000438167   -0.000010832    0.000337700
      5        1          -0.000241055    0.000228368    0.000076247
      6        7           0.000510972   -0.000237477    0.000193912
      7        1          -0.000413394   -0.000071120   -0.000742237
      8        1           0.000294848   -0.000615724    0.000050337
      9        6           0.000352895   -0.001079720   -0.000307600
     10        1           0.000127262    0.000955481    0.000425024
     11        8          -0.000279236    0.000108262   -0.000140279
     12        1           0.000355177    0.000088923    0.000034236
     13        8           0.000360492    0.000531198    0.001358106
     14        1          -0.000426483    0.000108752   -0.000695882
     15        6           0.000384779    0.000416127    0.000288592
     16        7          -0.000044448    0.000323162   -0.000602005
     17        1           0.000094857   -0.000266040    0.000023515
     18        1           0.000300467    0.000014125   -0.000007296
     19        8           0.000461529    0.000802746    0.000677520
     20        6           0.000086109   -0.000515221    0.000795914
     21        1          -0.000063365   -0.000127639    0.000161670
     22        6          -0.000629539   -0.000917535   -0.000320911
     23        1           0.000701766    0.000016246    0.000062588
     24        8          -0.000013384   -0.000253562   -0.000313314
     25        1           0.000083749    0.000128739   -0.000582466
     26        1          -0.000146995    0.000072291    0.000321236
     27       29          -0.000583572   -0.000012181   -0.000163695
     28       17          -0.000162461    0.000294478    0.000020187
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002736849 RMS     0.000593034
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 18:31:43 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004693908 RMS     0.000990671
 Search for a local minimum.
 Step number   5 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .99067D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0 -1  0
     Eigenvalues ---    0.00057   0.00079   0.00216   0.00221   0.00353
     Eigenvalues ---    0.00479   0.00542   0.01153   0.01288   0.01331
     Eigenvalues ---    0.01616   0.01898   0.02022   0.03368   0.03514
     Eigenvalues ---    0.03731   0.03958   0.04328   0.04472   0.04644
     Eigenvalues ---    0.04659   0.04750   0.04821   0.04841   0.04923
     Eigenvalues ---    0.05203   0.05504   0.05569   0.05739   0.05965
     Eigenvalues ---    0.06049   0.06817   0.07066   0.08200   0.09143
     Eigenvalues ---    0.09341   0.11743   0.12478   0.13182   0.13281
     Eigenvalues ---    0.13820   0.14416   0.15948   0.16245   0.16725
     Eigenvalues ---    0.16899   0.17151   0.18029   0.20690   0.21199
     Eigenvalues ---    0.24402   0.24700   0.25321   0.29572   0.29998
     Eigenvalues ---    0.30835   0.32996   0.33606   0.35643   0.35999
     Eigenvalues ---    0.36148   0.36329   0.36464   0.36641   0.36774
     Eigenvalues ---    0.36965   0.37199   0.47307   0.47451   0.47786
     Eigenvalues ---    0.47854   0.49127   0.51589   0.55637   0.55727
     Eigenvalues ---    0.67389   0.82585   0.91199
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-3.79305682D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=T DC= -7.75D-04 SmlDif=  1.00D-05
 RMS Error=  0.3295339065D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.39614    0.60386
 Iteration  1 RMS(Cart)=  0.12700294 RMS(Int)=  0.00451550
 Iteration  2 RMS(Cart)=  0.00829221 RMS(Int)=  0.00006793
 Iteration  3 RMS(Cart)=  0.00002304 RMS(Int)=  0.00006648
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006648
 ITry= 1 IFail=0 DXMaxC= 6.17D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88997  -0.00039  -0.00073  -0.00114  -0.00187   2.88810
    R2        2.05500  -0.00268  -0.00335  -0.00226  -0.00562   2.04939
    R3        2.04917   0.00037   0.00032   0.00068   0.00100   2.05017
    R4        2.04807   0.00023   0.00060   0.00021   0.00081   2.04888
    R5        2.78129   0.00025   0.00133  -0.00010   0.00123   2.78252
    R6        2.86938  -0.00073  -0.00178   0.00096  -0.00082   2.86856
    R7        2.05395  -0.00028  -0.00042   0.00049   0.00007   2.05402
    R8        1.91120  -0.00006  -0.00010  -0.00029  -0.00038   1.91081
    R9        1.91004  -0.00024  -0.00040  -0.00043  -0.00083   1.90921
   R10        3.88159   0.00020  -0.00280   0.00363   0.00083   3.88243
   R11        2.48146   0.00002  -0.00062   0.00081   0.00019   2.48166
   R12        2.28688  -0.00035   0.00056  -0.00057  -0.00001   2.28687
   R13        1.81404  -0.00026  -0.00041   0.00010  -0.00030   1.81373
   R14        2.05210  -0.00031  -0.00022  -0.00106  -0.00128   2.05081
   R15        2.05057  -0.00019  -0.00028  -0.00035  -0.00063   2.04994
   R16        2.88814  -0.00019  -0.00012  -0.00004  -0.00016   2.88798
   R17        2.04901  -0.00011  -0.00013  -0.00022  -0.00035   2.04865
   R18        1.90856  -0.00001  -0.00019  -0.00014  -0.00032   1.90824
   R19        2.78074   0.00025  -0.00065   0.00228   0.00161   2.78235
   R20        1.90837  -0.00037   0.00132  -0.00099   0.00033   1.90870
   R21        3.92651   0.00074  -0.00930   0.03250   0.02317   3.94968
   R22        2.30632  -0.00164  -0.00099  -0.00130  -0.00226   2.30406
   R23        3.80882  -0.00045  -0.00551  -0.00681  -0.01231   3.79650
   R24        2.85738  -0.00026   0.00013  -0.00010   0.00006   2.85744
   R25        2.05153   0.00037   0.00063  -0.00017   0.00046   2.05199
   R26        2.45961  -0.00013   0.00030   0.00042   0.00072   2.46033
   R27        1.81488  -0.00001   0.00004  -0.00034  -0.00031   1.81457
   R28        4.31686  -0.00028   0.02054  -0.00861   0.01194   4.32880
    A1        1.94159   0.00063   0.00401   0.00270   0.00671   1.94830
    A2        1.91249  -0.00026  -0.00237  -0.00349  -0.00585   1.90664
    A3        1.93921   0.00001  -0.00376   0.00310  -0.00067   1.93855
    A4        1.89617   0.00018   0.00514  -0.00213   0.00302   1.89919
    A5        1.88619  -0.00042   0.00051   0.00143   0.00193   1.88812
    A6        1.88679  -0.00015  -0.00357  -0.00177  -0.00534   1.88145
    A7        1.92581   0.00469   0.01382   0.00561   0.01925   1.94506
    A8        1.90407   0.00044   0.00323   0.01575   0.01888   1.92295
    A9        1.91986  -0.00283  -0.01237  -0.00923  -0.02150   1.89837
   A10        1.89040  -0.00360   0.00172   0.00097   0.00237   1.89277
   A11        1.92103  -0.00052  -0.00465  -0.00326  -0.00788   1.91314
   A12        1.90218   0.00180  -0.00179  -0.00967  -0.01136   1.89081
   A13        1.92860  -0.00127  -0.00753  -0.00515  -0.01267   1.91594
   A14        1.90452   0.00077   0.00619   0.00363   0.00961   1.91413
   A15        2.00336   0.00066   0.00592   0.00581   0.01157   2.01493
   A16        1.84363   0.00022   0.00195  -0.00130   0.00075   1.84438
   A17        1.79573  -0.00109  -0.01541  -0.01357  -0.02894   1.76679
   A18        1.97858   0.00047   0.00637   0.00853   0.01473   1.99331
   A19        2.06080   0.00092  -0.00112  -0.00031  -0.00144   2.05936
   A20        2.13490  -0.00211   0.00199   0.00210   0.00409   2.13899
   A21        2.08669   0.00118  -0.00084  -0.00156  -0.00241   2.08428
   A22        1.98714  -0.00038  -0.00221   0.00249   0.00029   1.98743
   A23        1.90318   0.00030  -0.00034   0.00145   0.00112   1.90430
   A24        1.94631  -0.00124  -0.00288  -0.00670  -0.00958   1.93673
   A25        1.89653   0.00026   0.00031  -0.00011   0.00020   1.89673
   A26        1.90018   0.00050  -0.00043   0.00421   0.00378   1.90396
   A27        1.88053  -0.00015   0.00116  -0.00047   0.00067   1.88120
   A28        1.93573   0.00038   0.00228   0.00181   0.00408   1.93981
   A29        1.91962  -0.00011  -0.00185  -0.00252  -0.00432   1.91530
   A30        1.84679  -0.00003   0.00085  -0.00044   0.00039   1.84719
   A31        1.94636   0.00023   0.00071  -0.00835  -0.00759   1.93877
   A32        1.90971  -0.00007   0.00500  -0.00225   0.00280   1.91250
   A33        1.93675  -0.00051  -0.00358   0.00508   0.00125   1.93800
   A34        1.90218   0.00052  -0.00077   0.00836   0.00768   1.90985
   A35        2.02910   0.00078  -0.00108   0.01085   0.00967   2.03877
   A36        1.94400  -0.00011  -0.00426   0.00459   0.00027   1.94427
   A37        1.92410  -0.00029   0.00145  -0.00462  -0.00310   1.92100
   A38        1.90465   0.00034   0.00193   0.00238   0.00429   1.90893
   A39        1.86668   0.00018  -0.00116   0.00453   0.00332   1.87000
   A40        1.92397   0.00000   0.00276  -0.00200   0.00083   1.92480
   A41        1.89983  -0.00012  -0.00071  -0.00516  -0.00588   1.89395
   A42        2.11742  -0.00019  -0.00257   0.00332   0.00071   2.11813
   A43        2.07354   0.00012   0.00018  -0.00048  -0.00028   2.07327
   A44        2.09178   0.00007   0.00240  -0.00288  -0.00046   2.09132
   A45        1.99182  -0.00062  -0.00012  -0.00417  -0.00428   1.98754
   A46        1.69054   0.00367   0.02909   0.01522   0.04430   1.73484
   A47        1.63687  -0.00291  -0.01605  -0.01103  -0.02719   1.60968
   A48        1.39364  -0.00031   0.00021  -0.00044  -0.00029   1.39335
   A49        2.57937  -0.00045  -0.04665   0.04166  -0.00512   2.57424
   A50        1.65194  -0.00006  -0.01033  -0.00111  -0.01131   1.64063
   A51        3.08418   0.00335   0.02929   0.01479   0.04400   3.12818
   A52        3.33275  -0.00024  -0.01411   0.01244  -0.00166   3.33109
    D1        1.02343  -0.00034   0.02756  -0.01922   0.00842   1.03185
    D2       -1.05138   0.00098   0.01483  -0.03344  -0.01873  -1.07011
    D3       -3.13701   0.00022   0.02246  -0.02571  -0.00323  -3.14024
    D4       -1.07360  -0.00079   0.02013  -0.01599   0.00424  -1.06936
    D5        3.13478   0.00054   0.00740  -0.03021  -0.02292   3.11186
    D6        1.04915  -0.00023   0.01503  -0.02247  -0.00742   1.04173
    D7        3.12573  -0.00043   0.02836  -0.01347   0.01498   3.14072
    D8        1.05093   0.00089   0.01563  -0.02770  -0.01217   1.03875
    D9       -1.03470   0.00013   0.02326  -0.01996   0.00333  -1.03138
   D10        2.65369  -0.00080  -0.08357  -0.03398  -0.11755   2.53614
   D11        0.63384  -0.00080  -0.08522  -0.03161  -0.11681   0.51704
   D12       -1.60875  -0.00265  -0.10458  -0.05111  -0.15571  -1.76445
   D13       -1.54638   0.00029  -0.07014  -0.01091  -0.08106  -1.62744
   D14        2.71696   0.00029  -0.07179  -0.00854  -0.08032   2.63664
   D15        0.47437  -0.00155  -0.09114  -0.02804  -0.11922   0.35515
   D16        0.53163   0.00000  -0.07398  -0.02395  -0.09793   0.43371
   D17       -1.48822   0.00001  -0.07563  -0.02159  -0.09718  -1.58540
   D18        2.55238  -0.00184  -0.09498  -0.04109  -0.13608   2.41629
   D19       -1.40686   0.00212   0.04922   0.06878   0.11802  -1.28884
   D20        1.69182   0.00189   0.05019   0.07495   0.12517   1.81699
   D21        2.77957  -0.00167   0.02942   0.05223   0.08163   2.86120
   D22       -0.40493  -0.00191   0.03039   0.05841   0.08878  -0.31615
   D23        0.68970   0.00002   0.03505   0.06118   0.09622   0.78591
   D24       -2.49481  -0.00021   0.03602   0.06735   0.10337  -2.39144
   D25        1.57720   0.00174   0.11749  -0.07906   0.03846   1.61566
   D26       -2.09599   0.00148   0.07177  -0.03359   0.03825  -2.05774
   D27       -2.61001  -0.00019   0.10121  -0.09131   0.00991  -2.60010
   D28       -0.00002  -0.00045   0.05549  -0.04584   0.00970   0.00968
   D29       -0.62774  -0.00034   0.09741  -0.09684   0.00046  -0.62728
   D30        1.98226  -0.00061   0.05169  -0.05138   0.00025   1.98250
   D31       -0.10454  -0.00003   0.01172   0.00272   0.01443  -0.09010
   D32        3.07874   0.00029   0.01071  -0.00337   0.00735   3.08609
   D33        0.99663   0.00002  -0.01233   0.02499   0.01262   1.00925
   D34       -1.07271   0.00005  -0.00914   0.01944   0.01032  -1.06239
   D35        3.12480   0.00018  -0.01035   0.02709   0.01676   3.14156
   D36       -1.10403   0.00011  -0.00983   0.02462   0.01477  -1.08927
   D37        3.10981   0.00014  -0.00663   0.01907   0.01246   3.12227
   D38        1.02414   0.00026  -0.00785   0.02672   0.01890   1.04304
   D39        3.11290  -0.00024  -0.01234   0.02151   0.00913   3.12203
   D40        1.04357  -0.00021  -0.00914   0.01595   0.00682   1.05039
   D41       -1.04211  -0.00009  -0.01036   0.02361   0.01327  -1.02884
   D42        0.45289   0.00022   0.01541  -0.06256  -0.04716   0.40573
   D43        2.55633  -0.00008   0.01398  -0.06266  -0.04868   2.50764
   D44       -1.66405  -0.00013   0.01395  -0.06729  -0.05334  -1.71739
   D45        2.47446   0.00008   0.01825  -0.06581  -0.04754   2.42692
   D46       -1.70529  -0.00022   0.01682  -0.06591  -0.04906  -1.75435
   D47        0.35752  -0.00027   0.01679  -0.07054  -0.05372   0.30380
   D48       -1.70911   0.00036   0.01827  -0.05366  -0.03533  -1.74443
   D49        0.39433   0.00006   0.01684  -0.05376  -0.03685   0.35748
   D50        2.45714   0.00001   0.01681  -0.05838  -0.04151   2.41563
   D51        0.87393   0.00012  -0.03007   0.07699   0.04695   0.92088
   D52       -2.45883   0.00037  -0.01596   0.06455   0.04861  -2.41022
   D53       -1.01809  -0.00009  -0.01695   0.04555   0.02859  -0.98950
   D54        3.02057  -0.00022  -0.03451   0.07144   0.03691   3.05748
   D55       -0.31218   0.00002  -0.02039   0.05900   0.03857  -0.27361
   D56        1.12855  -0.00043  -0.02138   0.04000   0.01855   1.14711
   D57       -1.15853  -0.00028  -0.03105   0.07726   0.04622  -1.11231
   D58        1.79190  -0.00004  -0.01693   0.06482   0.04788   1.83978
   D59       -3.05055  -0.00049  -0.01792   0.04581   0.02786  -3.02268
   D60        0.04830  -0.00004  -0.01856   0.04186   0.02340   0.07171
   D61       -3.12530  -0.00019  -0.01833   0.04052   0.02234  -3.10295
   D62        0.15264   0.00011   0.02194  -0.05634  -0.03452   0.11812
   D63       -2.42998   0.00052   0.06758  -0.09932  -0.03175  -2.46174
   D64        1.80920  -0.00032  -0.00450   0.01418   0.00975   1.81895
   D65       -1.30006  -0.00016  -0.00469   0.01548   0.01082  -1.28924
   D66       -0.30689  -0.00013   0.00054   0.00850   0.00918  -0.29771
   D67        2.86704   0.00003   0.00035   0.00980   0.01025   2.87728
   D68       -2.38539  -0.00016  -0.00170   0.01111   0.00952  -2.37588
   D69        0.78853   0.00000  -0.00188   0.01242   0.01058   0.79912
   D70        3.09464   0.00017   0.00043   0.00043   0.00084   3.09548
   D71       -0.07847   0.00001   0.00056  -0.00077  -0.00019  -0.07866
         Item               Value     Threshold  Converged?
 Maximum Force            0.004694     0.000450     NO 
 RMS     Force            0.000991     0.000300     NO 
 Maximum Displacement     0.616941     0.001800     NO 
 RMS     Displacement     0.126866     0.001200     NO 
 Predicted change in Energy=-2.356977D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 18:31:43 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.873407    2.030460    0.716872
      2          6           0       -2.762617    0.518575    0.522759
      3          1           0       -1.951435    2.536162    0.451638
      4          1           0       -3.101864    2.241708    1.756196
      5          1           0       -3.672207    2.443704    0.111332
      6          7           0       -1.679017   -0.051217    1.340834
      7          1           0       -1.940852   -0.974038    1.660653
      8          1           0       -1.556612    0.502853    2.176745
      9          6           0       -2.484452    0.196778   -0.934403
     10          1           0       -3.708490    0.060196    0.799626
     11          8           0       -3.469586    0.326062   -1.793114
     12          1           0       -4.311760    0.544775   -1.388022
     13          8           0       -1.390208   -0.135092   -1.330608
     14          1           0        3.239591    0.081847    1.750211
     15          6           0        3.465520    1.010832    1.236697
     16          7           0        1.076199    1.343458    0.665897
     17          1           0        3.442548    1.826415    1.951572
     18          1           0        1.103017    1.569710    1.649655
     19          8           0        1.607365   -0.676157   -0.934478
     20          6           0        2.446865    1.286333    0.131257
     21          1           0        4.470912    0.950185    0.835720
     22          6           0        2.479688    0.174689   -0.893243
     23          1           0        0.571397    2.098025    0.223198
     24          8           0        3.474311    0.093985   -1.729474
     25          1           0        2.696766    2.219580   -0.364429
     26          1           0        4.098473    0.820594   -1.662371
     27         29           0        0.066346   -0.456417    0.335619
     28         17           0       -0.087701   -2.696494    0.789099
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528316   0.000000
     3  H    1.084489   2.175714   0.000000
     4  H    1.084902   2.146076   1.764104   0.000000
     5  H    1.084220   2.168582   1.756535   1.752619   0.000000
     6  N    2.479773   1.472445   2.749438   2.730297   3.421858
     7  H    3.284416   2.048900   3.712591   3.420249   4.132668
     8  H    2.489731   2.047038   2.695594   2.363955   3.536747
     9  C    2.498076   1.517976   2.770908   3.435442   2.748272
    10  H    2.141531   1.086942   3.055936   2.458052   2.481164
    11  O    3.091995   2.429020   3.496889   4.050003   2.855237
    12  H    2.950712   2.460004   3.594594   3.772206   2.502602
    13  O    3.328914   2.397031   3.259904   4.255268   3.733216
    14  H    6.498740   6.141976   5.886994   6.699186   7.485803
    15  C    6.441417   6.288220   5.682107   6.701900   7.366595
    16  N    4.009234   3.929049   3.261137   4.410421   4.905655
    17  H    6.438742   6.500463   5.643455   6.560485   7.374773
    18  H    4.110270   4.161478   3.420372   4.259572   5.092452
    19  O    5.489084   4.758956   4.990527   6.158774   6.221023
    20  C    5.403884   5.280287   4.583640   5.860168   6.227596
    21  H    7.424293   7.253148   6.626415   7.737069   8.310579
    22  C    5.889989   5.441055   5.198086   6.515045   6.633507
    23  H    3.480654   3.701358   2.570764   3.982910   4.259130
    24  O    7.073052   6.644704   6.337207   7.746527   7.744835
    25  H    5.677306   5.786656   4.729900   6.174273   6.390650
    26  H    7.465366   7.206980   6.634274   8.096359   8.134125
    27  Cu   3.869374   2.998109   3.611153   4.397212   4.736854
    28  Cl   5.487209   4.190797   5.564896   5.865688   6.303149
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011158   0.000000
     8  H    1.010309   1.610963   0.000000
     9  C    2.426300   2.898383   3.260953   0.000000
    10  H    2.103349   2.221610   2.592871   2.126918   0.000000
    11  O    3.629064   3.994470   4.410273   1.313236   2.617262
    12  H    3.838385   4.149990   4.505571   1.914661   2.320465
    13  O    2.688317   3.155103   3.568780   1.210159   3.154435
    14  H    4.937409   5.287712   4.833502   6.323371   7.012838
    15  C    5.254052   5.774800   5.134544   6.385806   7.249907
    16  N    3.160993   3.932292   3.149758   4.068669   4.955592
    17  H    5.488983   6.075209   5.176304   6.790721   7.455458
    18  H    3.234577   3.966852   2.913698   4.629495   5.113881
    19  O    4.045726   4.406050   4.591353   4.183895   5.639826
    20  C    4.502779   5.167242   4.563518   5.161458   6.311776
    21  H    6.251366   6.744914   6.191082   7.216511   8.227757
    22  C    4.726200   5.232889   5.081755   4.964359   6.416576
    23  H    3.306466   4.220811   3.299901   3.780607   4.775191
    24  O    6.000389   6.477470   6.382469   6.012450   7.615124
    25  H    5.216505   5.983950   5.243658   5.591209   6.858955
    26  H    6.569528   7.122966   6.842497   6.652367   8.221211
    27  Cu   2.054492   2.460181   2.635136   2.923386   3.838173
    28  Cl   3.135952   2.675935   3.784057   4.133509   4.550775
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959787   0.000000
    13  O    2.179538   3.000163   0.000000
    14  H    7.591301   8.190586   5.565388   0.000000
    15  C    7.598971   8.221462   5.610908   1.085244   0.000000
    16  N    5.267446   5.821218   3.500758   2.729041   2.478973
    17  H    8.003207   8.539600   6.162446   1.767840   1.084781
    18  H    5.857304   6.292676   4.243169   2.605532   2.462580
    19  O    5.245677   6.060727   3.071663   3.232071   3.318535
    20  C    6.295214   6.966859   4.345185   2.167997   1.528252
    21  H    8.387598   9.068886   6.342202   1.762514   1.084100
    22  C    6.018849   6.819496   3.906834   2.752076   2.491514
    23  H    4.851279   5.371577   3.353956   3.676412   3.253478
    24  O    6.948065   7.806580   4.886217   3.487614   3.104651
    25  H    6.606849   7.278197   4.814701   3.055531   2.148409
    26  H    7.585327   8.419226   5.581132   3.595712   2.973452
    27  Cu   4.200785   4.810523   2.236316   3.515719   3.810400
    28  Cl   5.219273   5.752248   3.570778   4.440021   5.154609
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.736022   0.000000
    18  H    1.009796   2.372858   0.000000
    19  O    2.631003   4.237930   3.460640   0.000000
    20  C    1.472355   2.143973   2.047379   2.385774   0.000000
    21  H    3.421634   1.752266   3.519804   3.738782   2.169338
    22  C    2.401399   3.427575   3.210550   1.219257   1.512094
    23  H    1.010039   3.362225   1.611371   3.179548   2.045649
    24  O    3.612468   4.068467   4.383984   2.170397   2.437142
    25  H    2.110782   2.464677   2.649321   3.145957   1.085867
    26  H    3.850761   3.808215   4.528074   2.995950   2.482302
    27  Cu   2.090080   4.384218   2.628035   2.009022   2.957332
    28  Cl   4.206073   5.854119   4.512080   3.150512   4.766518
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.748759   0.000000
    23  H    4.110831   2.930399   0.000000
    24  O    2.882102   1.301949   4.031875   0.000000
    25  H    2.489842   2.123287   2.208455   2.643119   0.000000
    26  H    2.529024   1.905051   4.198508   0.960231   2.367826
    27  Cu   4.650681   2.780758   2.606318   4.022658   3.817085
    28  Cl   5.837927   4.203029   4.872584   5.178601   5.766426
                   26         27         28
    26  H    0.000000
    27  Cu   4.677689   0.000000
    28  Cl   5.991967   2.290703   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.67D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.880088   -1.964328   -0.887203
      2          6           0       -2.758893   -0.481192   -0.538820
      3          1           0       -1.961944   -2.501103   -0.675072
      4          1           0       -3.109003   -2.066105   -1.942785
      5          1           0       -3.682359   -2.431911   -0.327508
      6          7           0       -1.670525    0.161919   -1.293777
      7          1           0       -1.925570    1.114535   -1.517198
      8          1           0       -1.551188   -0.304229   -2.182139
      9          6           0       -2.479906   -0.312715    0.943756
     10          1           0       -3.701257    0.009876   -0.767388
     11          8           0       -3.466763   -0.522528    1.784399
     12          1           0       -4.310052   -0.692522    1.358773
     13          8           0       -1.383752   -0.031036    1.372227
     14          1           0        3.247428    0.036811   -1.713403
     15          6           0        3.466337   -0.941573   -1.297952
     16          7           0        1.074184   -1.314148   -0.764939
     17          1           0        3.438348   -1.679247   -2.092813
     18          1           0        1.100379   -1.438362   -1.766724
     19          8           0        1.617927    0.526631    1.034521
     20          6           0        2.444693   -1.321927   -0.226910
     21          1           0        4.471735   -0.929538   -0.892611
     22          6           0        2.484304   -0.321631    0.906345
     23          1           0        0.563672   -2.106599   -0.402202
     24          8           0        3.478649   -0.334267    1.746696
     25          1           0        2.687560   -2.302889    0.170375
     26          1           0        4.097768   -1.054541    1.605485
     27         29           0        0.076651    0.449391   -0.251819
     28         17           0       -0.061245    2.725228   -0.472887
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7254320      0.3427442      0.3103708
 Leave Link  202 at Wed Jul 21 18:31:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.7844419483 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2195
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.01%
 GePol: Cavity surface area                          =    293.650 Ang**2
 GePol: Cavity volume                                =    305.368 Ang**3
 Leave Link  301 at Wed Jul 21 18:31:43 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.47D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.73D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 18:31:43 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 18:31:44 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999650   -0.024696   -0.007552    0.005782 Ang=  -3.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04758245681    
 Leave Link  401 at Wed Jul 21 18:31:46 2021, MaxMem=  4294967296 cpu:        38.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14454075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2191.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.74D-15 for   1608    832.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2193.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.51D-12 for   2186   1964.
 E= -2747.55574294376    
 DIIS: error= 8.85D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55574294376     IErMin= 1 ErrMin= 8.85D-03
 ErrMax= 8.85D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-01 BMatP= 3.03D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.85D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.32D-03 MaxDP=4.26D-01              OVMax= 3.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.22D-03    CP:  9.88D-01
 E= -2747.58380346764     Delta-E=       -0.028060523880 Rises=F Damp=F
 DIIS: error= 8.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58380346764     IErMin= 2 ErrMin= 8.99D-04
 ErrMax= 8.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 3.03D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.99D-03
 Coeff-Com: -0.260D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.257D-01 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=6.28D-04 MaxDP=5.60D-02 DE=-2.81D-02 OVMax= 8.39D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.73D-04    CP:  9.91D-01  1.09D+00
 E= -2747.58475139171     Delta-E=       -0.000947924065 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58475139171     IErMin= 3 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-04 BMatP= 1.87D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
 Coeff-Com: -0.644D-02 0.699D-01 0.937D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.643D-02 0.698D-01 0.937D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=2.66D-02 DE=-9.48D-04 OVMax= 3.47D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  9.90D-01  1.10D+00  8.25D-01
 E= -2747.58479236968     Delta-E=       -0.000040977974 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58479236968     IErMin= 3 ErrMin= 1.82D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-04 BMatP= 2.31D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03
 Coeff-Com: -0.936D-04-0.103D+00 0.535D+00 0.568D+00
 Coeff-En:   0.000D+00 0.000D+00 0.188D+00 0.812D+00
 Coeff:     -0.934D-04-0.102D+00 0.534D+00 0.568D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.39D-05 MaxDP=1.00D-02 DE=-4.10D-05 OVMax= 1.68D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.93D-05    CP:  9.90D-01  1.09D+00  9.27D-01  7.73D-01
 E= -2747.58483692297     Delta-E=       -0.000044553283 Rises=F Damp=F
 DIIS: error= 3.63D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58483692297     IErMin= 5 ErrMin= 3.63D-05
 ErrMax= 3.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-06 BMatP= 2.19D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-03-0.392D-01 0.131D+00 0.193D+00 0.715D+00
 Coeff:      0.302D-03-0.392D-01 0.131D+00 0.193D+00 0.715D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.01D-05 MaxDP=3.35D-03 DE=-4.46D-05 OVMax= 6.10D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.90D-01  1.10D+00  9.72D-01  7.57D-01  8.76D-01
 E= -2747.58484034285     Delta-E=       -0.000003419881 Rises=F Damp=F
 DIIS: error= 3.33D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58484034285     IErMin= 6 ErrMin= 3.33D-05
 ErrMax= 3.33D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 6.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03 0.583D-02-0.537D-01-0.410D-01 0.203D+00 0.885D+00
 Coeff:      0.111D-03 0.583D-02-0.537D-01-0.410D-01 0.203D+00 0.885D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.77D-03 DE=-3.42D-06 OVMax= 7.67D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.90D-01  1.10D+00  9.69D-01  7.98D-01  9.76D-01
                    CP:  1.56D+00
 E= -2747.58484295177     Delta-E=       -0.000002608917 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58484295177     IErMin= 7 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.783D-04 0.151D-01-0.574D-01-0.756D-01-0.202D+00 0.208D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.783D-04 0.151D-01-0.574D-01-0.756D-01-0.202D+00 0.208D+00
 Coeff:      0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.64D-03 DE=-2.61D-06 OVMax= 1.01D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.44D-06    CP:  9.90D-01  1.10D+00  9.66D-01  8.37D-01  1.05D+00
                    CP:  2.29D+00  2.09D+00
 E= -2747.58484562832     Delta-E=       -0.000002676551 Rises=F Damp=F
 DIIS: error= 2.60D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58484562832     IErMin= 8 ErrMin= 2.60D-05
 ErrMax= 2.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.349D-04-0.754D-02 0.453D-01 0.449D-01-0.398D-01-0.520D+00
 Coeff-Com: -0.377D+00 0.185D+01
 Coeff:     -0.349D-04-0.754D-02 0.453D-01 0.449D-01-0.398D-01-0.520D+00
 Coeff:     -0.377D+00 0.185D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.37D-05 MaxDP=3.81D-03 DE=-2.68D-06 OVMax= 1.59D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  9.90D-01  1.10D+00  9.73D-01  8.72D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58484894527     Delta-E=       -0.000003316954 Rises=F Damp=F
 DIIS: error= 1.96D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58484894527     IErMin= 9 ErrMin= 1.96D-05
 ErrMax= 1.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 7.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.720D-04-0.244D-01 0.104D+00 0.127D+00 0.221D+00-0.630D+00
 Coeff-Com: -0.166D+01 0.133D+01 0.153D+01
 Coeff:      0.720D-04-0.244D-01 0.104D+00 0.127D+00 0.221D+00-0.630D+00
 Coeff:     -0.166D+01 0.133D+01 0.153D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.52D-05 MaxDP=9.07D-03 DE=-3.32D-06 OVMax= 2.62D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.24D-05    CP:  9.89D-01  1.10D+00  9.70D-01  9.71D-01  1.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58485231993     Delta-E=       -0.000003374659 Rises=F Damp=F
 DIIS: error= 8.94D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58485231993     IErMin=10 ErrMin= 8.94D-06
 ErrMax= 8.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 5.30D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-04-0.111D-01 0.404D-01 0.548D-01 0.154D+00-0.141D+00
 Coeff-Com: -0.836D+00-0.969D-02 0.878D+00 0.871D+00
 Coeff:      0.592D-04-0.111D-01 0.404D-01 0.548D-01 0.154D+00-0.141D+00
 Coeff:     -0.836D+00-0.969D-02 0.878D+00 0.871D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.21D-05 MaxDP=3.94D-03 DE=-3.37D-06 OVMax= 1.34D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  9.89D-01  1.10D+00  9.76D-01  1.01D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2747.58485301312     Delta-E=       -0.000000693189 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58485301312     IErMin=11 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 1.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-05 0.252D-02-0.142D-01-0.148D-01 0.138D-02 0.140D+00
 Coeff-Com:  0.149D+00-0.461D+00-0.717D-01 0.450D+00 0.819D+00
 Coeff:      0.528D-05 0.252D-02-0.142D-01-0.148D-01 0.138D-02 0.140D+00
 Coeff:      0.149D+00-0.461D+00-0.717D-01 0.450D+00 0.819D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.68D-03 DE=-6.93D-07 OVMax= 4.67D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.68D-06    CP:  9.89D-01  1.10D+00  9.73D-01  1.03D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
                    CP:  1.23D+00
 E= -2747.58485308725     Delta-E=       -0.000000074131 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58485308725     IErMin=12 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-09 BMatP= 4.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.410D-05 0.218D-02-0.989D-02-0.115D-01-0.151D-01 0.696D-01
 Coeff-Com:  0.141D+00-0.174D+00-0.125D+00 0.920D-01 0.320D+00 0.711D+00
 Coeff:     -0.410D-05 0.218D-02-0.989D-02-0.115D-01-0.151D-01 0.696D-01
 Coeff:      0.141D+00-0.174D+00-0.125D+00 0.920D-01 0.320D+00 0.711D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=2.19D-04 DE=-7.41D-08 OVMax= 6.60D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.28D-07    CP:  9.89D-01  1.10D+00  9.73D-01  1.03D+00  1.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.28D+00  1.04D+00
 E= -2747.58485309280     Delta-E=       -0.000000005551 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58485309280     IErMin=13 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-09 BMatP= 6.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-05 0.125D-03 0.101D-03-0.264D-03-0.529D-02-0.787D-02
 Coeff-Com:  0.101D-01 0.483D-01-0.274D-01-0.603D-01-0.988D-01 0.270D+00
 Coeff-Com:  0.871D+00
 Coeff:     -0.241D-05 0.125D-03 0.101D-03-0.264D-03-0.529D-02-0.787D-02
 Coeff:      0.101D-01 0.483D-01-0.274D-01-0.603D-01-0.988D-01 0.270D+00
 Coeff:      0.871D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=2.41D-04 DE=-5.55D-09 OVMax= 3.52D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.36D-07    CP:  9.89D-01  1.10D+00  9.73D-01  1.03D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.29D+00  1.21D+00  1.48D+00
 E= -2747.58485309640     Delta-E=       -0.000000003604 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58485309640     IErMin=14 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 2.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-05-0.826D-03 0.383D-02 0.438D-02 0.490D-02-0.275D-01
 Coeff-Com: -0.551D-01 0.778D-01 0.424D-01-0.418D-01-0.150D+00-0.205D+00
 Coeff-Com:  0.166D+00 0.118D+01
 Coeff:      0.116D-05-0.826D-03 0.383D-02 0.438D-02 0.490D-02-0.275D-01
 Coeff:     -0.551D-01 0.778D-01 0.424D-01-0.418D-01-0.150D+00-0.205D+00
 Coeff:      0.166D+00 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=2.20D-04 DE=-3.60D-09 OVMax= 4.58D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  9.89D-01  1.10D+00  9.73D-01  1.04D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  1.29D+00  1.34D+00  2.17D+00  1.87D+00
 E= -2747.58485310029     Delta-E=       -0.000000003883 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58485310029     IErMin=15 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-05-0.465D-03 0.159D-02 0.208D-02 0.633D-02-0.468D-02
 Coeff-Com: -0.316D-01-0.100D-01 0.456D-01 0.279D-01 0.240D-01-0.354D+00
 Coeff-Com: -0.646D+00 0.521D+00 0.142D+01
 Coeff:      0.246D-05-0.465D-03 0.159D-02 0.208D-02 0.633D-02-0.468D-02
 Coeff:     -0.316D-01-0.100D-01 0.456D-01 0.279D-01 0.240D-01-0.354D+00
 Coeff:     -0.646D+00 0.521D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=3.19D-04 DE=-3.88D-09 OVMax= 7.37D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  9.89D-01  1.10D+00  9.72D-01  1.04D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.30D+00  1.52D+00  3.00D+00  3.00D+00  2.76D+00
 E= -2747.58485310509     Delta-E=       -0.000000004798 Rises=F Damp=F
 DIIS: error= 5.96D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58485310509     IErMin=16 ErrMin= 5.96D-07
 ErrMax= 5.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-06 0.875D-03-0.412D-02-0.467D-02-0.424D-02 0.308D-01
 Coeff-Com:  0.579D-01-0.960D-01-0.310D-01 0.408D-01 0.195D+00 0.102D+00
 Coeff-Com: -0.265D+00-0.126D+01 0.328D+00 0.191D+01
 Coeff:     -0.921D-06 0.875D-03-0.412D-02-0.467D-02-0.424D-02 0.308D-01
 Coeff:      0.579D-01-0.960D-01-0.310D-01 0.408D-01 0.195D+00 0.102D+00
 Coeff:     -0.265D+00-0.126D+01 0.328D+00 0.191D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.82D-04 DE=-4.80D-09 OVMax= 1.16D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  9.89D-01  1.10D+00  9.73D-01  1.04D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  1.33D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58485310932     Delta-E=       -0.000000004237 Rises=F Damp=F
 DIIS: error= 2.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58485310932     IErMin=17 ErrMin= 2.33D-07
 ErrMax= 2.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-10 BMatP= 6.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.814D-06 0.285D-03-0.118D-02-0.143D-02-0.247D-02 0.676D-02
 Coeff-Com:  0.197D-01-0.168D-01-0.158D-01-0.177D-02 0.349D-01 0.982D-01
 Coeff-Com:  0.145D+00-0.375D+00-0.346D+00 0.352D+00 0.110D+01
 Coeff:     -0.814D-06 0.285D-03-0.118D-02-0.143D-02-0.247D-02 0.676D-02
 Coeff:      0.197D-01-0.168D-01-0.158D-01-0.177D-02 0.349D-01 0.982D-01
 Coeff:      0.145D+00-0.375D+00-0.346D+00 0.352D+00 0.110D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.32D-07 MaxDP=1.31D-04 DE=-4.24D-09 OVMax= 4.05D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  9.89D-01  1.10D+00  9.73D-01  1.04D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.34D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.41D+00
 E= -2747.58485310981     Delta-E=       -0.000000000484 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58485310981     IErMin=18 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 1.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-06-0.228D-03 0.110D-02 0.123D-02 0.920D-03-0.870D-02
 Coeff-Com: -0.146D-01 0.271D-01 0.816D-02-0.156D-01-0.534D-01-0.225D-01
 Coeff-Com:  0.135D+00 0.326D+00-0.179D+00-0.568D+00 0.254D+00 0.111D+01
 Coeff:      0.135D-06-0.228D-03 0.110D-02 0.123D-02 0.920D-03-0.870D-02
 Coeff:     -0.146D-01 0.271D-01 0.816D-02-0.156D-01-0.534D-01-0.225D-01
 Coeff:      0.135D+00 0.326D+00-0.179D+00-0.568D+00 0.254D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.48D-07 MaxDP=4.36D-05 DE=-4.84D-10 OVMax= 1.62D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.38D-08    CP:  9.89D-01  1.10D+00  9.73D-01  1.04D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.34D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.56D+00  1.39D+00
 E= -2747.58485310980     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 5.19D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58485310981     IErMin=19 ErrMin= 5.19D-08
 ErrMax= 5.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-12 BMatP= 3.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-06-0.506D-04 0.211D-03 0.251D-03 0.434D-03-0.126D-02
 Coeff-Com: -0.341D-02 0.298D-02 0.304D-02-0.640D-03-0.501D-02-0.201D-01
 Coeff-Com: -0.154D-01 0.582D-01 0.644D-01-0.688D-01-0.193D+00-0.592D-03
 Coeff-Com:  0.118D+01
 Coeff:      0.137D-06-0.506D-04 0.211D-03 0.251D-03 0.434D-03-0.126D-02
 Coeff:     -0.341D-02 0.298D-02 0.304D-02-0.640D-03-0.501D-02-0.201D-01
 Coeff:     -0.154D-01 0.582D-01 0.644D-01-0.688D-01-0.193D+00-0.592D-03
 Coeff:      0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.76D-05 DE= 7.28D-12 OVMax= 3.49D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.90D-08    CP:  9.89D-01  1.10D+00  9.73D-01  1.04D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.34D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.59D+00  1.51D+00  1.22D+00
 E= -2747.58485310989     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 2.90D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58485310989     IErMin=20 ErrMin= 2.90D-08
 ErrMax= 2.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 5.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-07 0.424D-04-0.204D-03-0.224D-03-0.168D-03 0.164D-02
 Coeff-Com:  0.271D-02-0.500D-02-0.167D-02 0.321D-02 0.955D-02 0.483D-02
 Coeff-Com: -0.268D-01-0.612D-01 0.349D-01 0.109D+00-0.549D-01-0.213D+00
 Coeff-Com:  0.423D-01 0.115D+01
 Coeff:     -0.269D-07 0.424D-04-0.204D-03-0.224D-03-0.168D-03 0.164D-02
 Coeff:      0.271D-02-0.500D-02-0.167D-02 0.321D-02 0.955D-02 0.483D-02
 Coeff:     -0.268D-01-0.612D-01 0.349D-01 0.109D+00-0.549D-01-0.213D+00
 Coeff:      0.423D-01 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.51D-08 MaxDP=5.58D-06 DE=-9.19D-11 OVMax= 1.51D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58485310994     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58485310994     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-04-0.106D-03-0.119D-03-0.151D-03 0.748D-03 0.153D-02
 Coeff-Com: -0.197D-02-0.134D-02 0.125D-02 0.325D-02 0.731D-02-0.359D-02
 Coeff-Com: -0.297D-01-0.107D-01 0.463D-01 0.424D-01-0.468D-01-0.337D+00
 Coeff-Com:  0.277D+00 0.105D+01
 Coeff:      0.234D-04-0.106D-03-0.119D-03-0.151D-03 0.748D-03 0.153D-02
 Coeff:     -0.197D-02-0.134D-02 0.125D-02 0.325D-02 0.731D-02-0.359D-02
 Coeff:     -0.297D-01-0.107D-01 0.463D-01 0.424D-01-0.468D-01-0.337D+00
 Coeff:      0.277D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=5.46D-06 DE=-5.09D-11 OVMax= 1.35D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.29D-08    CP:  1.00D+00
 E= -2747.58485310998     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58485310998     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-13 BMatP= 1.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.945D-05 0.255D-05-0.735D-04-0.233D-03-0.386D-04 0.106D-02
 Coeff-Com: -0.220D-03-0.984D-03-0.251D-02 0.181D-02 0.140D-01 0.161D-01
 Coeff-Com: -0.239D-01-0.392D-01 0.458D-01 0.109D+00-0.122D+00-0.702D+00
 Coeff-Com:  0.196D+00 0.151D+01
 Coeff:      0.945D-05 0.255D-05-0.735D-04-0.233D-03-0.386D-04 0.106D-02
 Coeff:     -0.220D-03-0.984D-03-0.251D-02 0.181D-02 0.140D-01 0.161D-01
 Coeff:     -0.239D-01-0.392D-01 0.458D-01 0.109D+00-0.122D+00-0.702D+00
 Coeff:      0.196D+00 0.151D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=6.31D-06 DE=-4.09D-11 OVMax= 2.30D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.67D-08    CP:  1.00D+00  2.28D+00
 E= -2747.58485310991     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58485310998     IErMin=20 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 8.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-06 0.303D-04 0.421D-04-0.215D-04-0.406D-03 0.359D-03
 Coeff-Com:  0.213D-04 0.125D-02-0.364D-02-0.402D-02-0.795D-03 0.163D-01
 Coeff-Com:  0.262D-02-0.402D-01-0.305D-01 0.221D+00 0.164D+00-0.702D+00
 Coeff-Com: -0.601D+00 0.198D+01
 Coeff:      0.339D-06 0.303D-04 0.421D-04-0.215D-04-0.406D-03 0.359D-03
 Coeff:      0.213D-04 0.125D-02-0.364D-02-0.402D-02-0.795D-03 0.163D-01
 Coeff:      0.262D-02-0.402D-01-0.305D-01 0.221D+00 0.164D+00-0.702D+00
 Coeff:     -0.601D+00 0.198D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=3.63D-06 DE= 7.37D-11 OVMax= 2.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  3.00D+00  1.97D+00
 E= -2747.58485310996     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 9.74D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58485310998     IErMin=20 ErrMin= 9.74D-09
 ErrMax= 9.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-13 BMatP= 4.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-04 0.692D-04 0.771D-04-0.463D-03 0.134D-03 0.270D-03
 Coeff-Com:  0.126D-02-0.165D-02-0.606D-02-0.824D-02 0.126D-01 0.202D-01
 Coeff-Com: -0.265D-01-0.603D-01 0.792D-01 0.428D+00-0.182D+00-0.960D+00
 Coeff-Com:  0.179D+00 0.152D+01
 Coeff:      0.184D-04 0.692D-04 0.771D-04-0.463D-03 0.134D-03 0.270D-03
 Coeff:      0.126D-02-0.165D-02-0.606D-02-0.824D-02 0.126D-01 0.202D-01
 Coeff:     -0.265D-01-0.603D-01 0.792D-01 0.428D+00-0.182D+00-0.960D+00
 Coeff:      0.179D+00 0.152D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=3.91D-06 DE=-4.55D-11 OVMax= 2.20D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.24D-08    CP:  1.00D+00  3.00D+00  2.80D+00  2.30D+00
 E= -2747.58485310996     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 5.29D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58485310998     IErMin=20 ErrMin= 5.29D-09
 ErrMax= 5.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-14 BMatP= 2.27D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-06 0.240D-04 0.686D-04-0.158D-03 0.101D-03-0.332D-03
 Coeff-Com:  0.175D-02 0.839D-03-0.303D-02-0.715D-02 0.605D-02 0.206D-01
 Coeff-Com:  0.176D-02-0.135D+00 0.120D-01 0.439D+00 0.142D+00-0.132D+01
 Coeff-Com:  0.410D+00 0.143D+01
 Coeff:      0.824D-06 0.240D-04 0.686D-04-0.158D-03 0.101D-03-0.332D-03
 Coeff:      0.175D-02 0.839D-03-0.303D-02-0.715D-02 0.605D-02 0.206D-01
 Coeff:      0.176D-02-0.135D+00 0.120D-01 0.439D+00 0.142D+00-0.132D+01
 Coeff:      0.410D+00 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=3.65D-06 DE=-4.55D-12 OVMax= 1.84D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.22D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
 E= -2747.58485311000     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 1.25D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58485311000     IErMin=20 ErrMin= 1.25D-09
 ErrMax= 1.25D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-14 BMatP= 8.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-04 0.664D-04-0.531D-04-0.249D-06-0.246D-03 0.668D-03
 Coeff-Com:  0.112D-02 0.434D-03-0.349D-02-0.178D-02 0.904D-02 0.103D-01
 Coeff-Com: -0.452D-01-0.693D-01 0.138D+00 0.201D+00-0.369D+00-0.156D+00
 Coeff-Com:  0.373D+00 0.911D+00
 Coeff:     -0.124D-04 0.664D-04-0.531D-04-0.249D-06-0.246D-03 0.668D-03
 Coeff:      0.112D-02 0.434D-03-0.349D-02-0.178D-02 0.904D-02 0.103D-01
 Coeff:     -0.452D-01-0.693D-01 0.138D+00 0.201D+00-0.369D+00-0.156D+00
 Coeff:      0.373D+00 0.911D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.97D-09 MaxDP=8.16D-07 DE=-3.82D-11 OVMax= 3.60D-07

 Error on total polarization charges =  0.01446
 SCF Done:  E(UBHandHLYP) =  -2747.58485311     A.U. after   26 cycles
            NFock= 26  Conv=0.60D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739138854888D+03 PE=-9.650689810175D+03 EE= 2.592181660229D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 18:35:44 2021, MaxMem=  4294967296 cpu:      3761.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11967180D+03


 **** Warning!!: The largest beta MO coefficient is  0.12180989D+03

 Leave Link  801 at Wed Jul 21 18:35:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 18:35:45 2021, MaxMem=  4294967296 cpu:         9.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 18:35:45 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 18:40:16 2021, MaxMem=  4294967296 cpu:      4303.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.11D+00 5.27D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-01 1.77D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-03 7.92D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-05 6.48D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-07 4.37D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-09 5.26D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-11 4.15D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.33D-13 3.22D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-15 3.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.29 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 18:58:16 2021, MaxMem=  4294967296 cpu:     17262.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed Jul 21 18:58:26 2021, MaxMem=  4294967296 cpu:       162.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 18:58:27 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 19:02:07 2021, MaxMem=  4294967296 cpu:      3511.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.44420396D-01-6.47678818D+00-2.94882528D+00
 Polarizability= 1.71117727D+02-2.27787515D+00 1.54395034D+02
                 3.79874863D+00 2.51160122D+00 1.40353772D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000626338   -0.000066993    0.000279085
      2        6          -0.000613014   -0.000162717    0.000143796
      3        1           0.000416176    0.000144253   -0.000301170
      4        1          -0.000075192   -0.000016217   -0.000054046
      5        1          -0.000200817   -0.000102556   -0.000034991
      6        7           0.000088444   -0.000175431    0.000571842
      7        1           0.000036369   -0.000087884    0.000097140
      8        1           0.000223087    0.000044486   -0.000237858
      9        6           0.000042697    0.000710305   -0.000303475
     10        1           0.000160814   -0.000183689    0.000044016
     11        8          -0.000011182   -0.000070290   -0.000016605
     12        1           0.000262546    0.000040180   -0.000033675
     13        8          -0.000334641    0.000027360   -0.000048181
     14        1          -0.000028859   -0.000286785    0.000198206
     15        6          -0.000075170    0.000118947   -0.000007877
     16        7           0.000988181    0.000181963    0.000142908
     17        1          -0.000002062    0.000000921   -0.000021544
     18        1          -0.000213640    0.000106139    0.000105331
     19        8          -0.000043782   -0.000153612   -0.000008241
     20        6          -0.000196718   -0.000173244    0.000042998
     21        1          -0.000041877   -0.000120300   -0.000073515
     22        6          -0.000150353   -0.000311616    0.000173710
     23        1          -0.000081174   -0.000127937   -0.000235840
     24        8           0.000051342   -0.000029659   -0.000139607
     25        1          -0.000049014    0.000597224   -0.000060716
     26        1           0.000216611   -0.000084067    0.000035358
     27       29           0.000050430    0.000225131   -0.000226362
     28       17           0.000207135   -0.000043911   -0.000030687
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000988181 RMS     0.000238196
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 19:02:07 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001713645 RMS     0.000295683
 Search for a local minimum.
 Step number   6 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29568D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.98D-04 DEPred=-2.36D-04 R= 3.81D+00
 TightC=F SS=  1.41D+00  RLast= 4.83D-01 DXNew= 4.2426D-01 1.4482D+00
 Trust test= 3.81D+00 RLast= 4.83D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  1  0 -1  0
     Eigenvalues ---   -0.01017  -0.00046   0.00204   0.00264   0.00372
     Eigenvalues ---    0.00378   0.00448   0.01054   0.01289   0.01409
     Eigenvalues ---    0.01613   0.01803   0.02046   0.03120   0.03524
     Eigenvalues ---    0.03636   0.03897   0.04268   0.04438   0.04617
     Eigenvalues ---    0.04684   0.04754   0.04791   0.04855   0.04910
     Eigenvalues ---    0.05033   0.05406   0.05577   0.05793   0.05948
     Eigenvalues ---    0.06083   0.06991   0.07286   0.08675   0.09399
     Eigenvalues ---    0.10348   0.11711   0.12381   0.13244   0.13263
     Eigenvalues ---    0.14117   0.14552   0.15450   0.16203   0.16775
     Eigenvalues ---    0.17053   0.17244   0.18004   0.20265   0.20810
     Eigenvalues ---    0.24686   0.24722   0.25838   0.29182   0.30101
     Eigenvalues ---    0.30752   0.33542   0.33812   0.36222   0.36229
     Eigenvalues ---    0.36350   0.36397   0.36565   0.36634   0.36755
     Eigenvalues ---    0.37034   0.37348   0.47201   0.47538   0.47629
     Eigenvalues ---    0.47749   0.49694   0.51526   0.55695   0.55767
     Eigenvalues ---    0.77352   0.83188   0.91417
 Eigenvalue     1 is  -1.02D-02 should be greater than     0.000000 Eigenvector:
                          D29       D27       D25       A49       D12
   1                    0.31998   0.28894   0.27128  -0.25931   0.25543
                          D63       D15       D18       D11       D10
   1                    0.23419   0.21724   0.21714   0.20430   0.19376
 Eigenvalue     2 is  -4.63D-04 should be greater than     0.000000 Eigenvector:
                          D45       D42       D47       D44       D46
   1                   -0.27040  -0.26814  -0.25494  -0.25268  -0.23150
                          D48       D43       D50       D58       D49
   1                   -0.23125  -0.22924  -0.21578   0.19251  -0.19235
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.01711984D-02 EMin=-1.01671781D-02
 I=     1 Eig=   -1.02D-02 Dot1= -1.21D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -4.63D-04 Dot1= -1.49D-04
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  2.70D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.03D-05.
 Quintic linear search produced a step of  0.12010.
 Iteration  1 RMS(Cart)=  0.16827185 RMS(Int)=  0.00746786
 Iteration  2 RMS(Cart)=  0.01280421 RMS(Int)=  0.00055438
 Iteration  3 RMS(Cart)=  0.00005988 RMS(Int)=  0.00055325
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00055325
 ITry= 1 IFail=0 DXMaxC= 7.30D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88810  -0.00002  -0.00023   0.00256   0.00233   2.89043
    R2        2.04939   0.00050  -0.00067  -0.00313  -0.00380   2.04559
    R3        2.05017  -0.00004   0.00012   0.00120   0.00132   2.05149
    R4        2.04888   0.00013   0.00010  -0.00003   0.00007   2.04895
    R5        2.78252   0.00103   0.00015  -0.00054  -0.00040   2.78212
    R6        2.86856   0.00023  -0.00010   0.00221   0.00211   2.87067
    R7        2.05402  -0.00005   0.00001  -0.00112  -0.00111   2.05292
    R8        1.91081   0.00010  -0.00005  -0.00049  -0.00054   1.91027
    R9        1.90921  -0.00014  -0.00010  -0.00057  -0.00067   1.90854
   R10        3.88243   0.00061   0.00010   0.03939   0.03949   3.92192
   R11        2.48166  -0.00016   0.00002  -0.00164  -0.00162   2.48004
   R12        2.28687  -0.00029   0.00000   0.00223   0.00223   2.28910
   R13        1.81373  -0.00024  -0.00004  -0.00007  -0.00011   1.81363
   R14        2.05081   0.00034  -0.00015   0.00030   0.00014   2.05096
   R15        2.04994  -0.00001  -0.00008   0.00077   0.00070   2.05064
   R16        2.88798   0.00002  -0.00002   0.00073   0.00071   2.88869
   R17        2.04865   0.00000  -0.00004  -0.00037  -0.00041   2.04824
   R18        1.90824   0.00012  -0.00004  -0.00134  -0.00138   1.90686
   R19        2.78235  -0.00019   0.00019  -0.00114  -0.00075   2.78159
   R20        1.90870   0.00005   0.00004  -0.00013  -0.00009   1.90860
   R21        3.94968   0.00027   0.00278  -0.03693  -0.03477   3.91491
   R22        2.30406  -0.00016  -0.00027   0.00068   0.00087   2.30493
   R23        3.79650  -0.00012  -0.00148   0.01857   0.01674   3.81324
   R24        2.85744   0.00023   0.00001  -0.00194  -0.00116   2.85628
   R25        2.05199   0.00053   0.00006  -0.00168  -0.00162   2.05037
   R26        2.46033   0.00028   0.00009  -0.00125  -0.00116   2.45917
   R27        1.81457   0.00008  -0.00004   0.00019   0.00015   1.81472
   R28        4.32880   0.00002   0.00143  -0.02165  -0.02021   4.30859
    A1        1.94830  -0.00011   0.00081   0.01660   0.01738   1.96568
    A2        1.90664   0.00007  -0.00070  -0.01013  -0.01082   1.89582
    A3        1.93855  -0.00023  -0.00008   0.00122   0.00106   1.93961
    A4        1.89919   0.00012   0.00036  -0.00680  -0.00637   1.89282
    A5        1.88812   0.00013   0.00023   0.00178   0.00190   1.89002
    A6        1.88145   0.00002  -0.00064  -0.00340  -0.00407   1.87738
    A7        1.94506   0.00052   0.00231   0.00008   0.00232   1.94738
    A8        1.92295  -0.00073   0.00227   0.01396   0.01622   1.93916
    A9        1.89837  -0.00003  -0.00258  -0.01714  -0.01968   1.87869
   A10        1.89277   0.00044   0.00028  -0.00327  -0.00311   1.88966
   A11        1.91314  -0.00043  -0.00095   0.00466   0.00370   1.91684
   A12        1.89081   0.00022  -0.00136   0.00190   0.00063   1.89144
   A13        1.91594  -0.00041  -0.00152   0.00491   0.00358   1.91951
   A14        1.91413  -0.00042   0.00115  -0.00011   0.00072   1.91485
   A15        2.01493   0.00171   0.00139   0.01907   0.02028   2.03521
   A16        1.84438   0.00025   0.00009   0.00276   0.00287   1.84725
   A17        1.76679  -0.00072  -0.00348  -0.03649  -0.03986   1.72693
   A18        1.99331  -0.00056   0.00177   0.00596   0.00742   2.00073
   A19        2.05936   0.00010  -0.00017   0.00296   0.00279   2.06215
   A20        2.13899   0.00013   0.00049  -0.00197  -0.00148   2.13751
   A21        2.08428  -0.00024  -0.00029  -0.00099  -0.00128   2.08300
   A22        1.98743  -0.00015   0.00003   0.00016   0.00020   1.98763
   A23        1.90430  -0.00002   0.00013  -0.00118  -0.00105   1.90325
   A24        1.93673   0.00009  -0.00115   0.00144   0.00029   1.93702
   A25        1.89673  -0.00003   0.00002  -0.00063  -0.00060   1.89613
   A26        1.90396  -0.00001   0.00045  -0.00025   0.00020   1.90416
   A27        1.88120   0.00007   0.00008   0.00067   0.00074   1.88195
   A28        1.93981  -0.00011   0.00049  -0.00010   0.00039   1.94021
   A29        1.91530   0.00006  -0.00052  -0.00598  -0.00616   1.90914
   A30        1.84719  -0.00001   0.00005   0.00879   0.00871   1.85590
   A31        1.93877   0.00003  -0.00091   0.02006   0.01980   1.95857
   A32        1.91250   0.00019   0.00034   0.00054   0.00131   1.91382
   A33        1.93800  -0.00020   0.00015  -0.00003  -0.00152   1.93647
   A34        1.90985  -0.00005   0.00092  -0.02330  -0.02203   1.88783
   A35        2.03877   0.00001   0.00116  -0.00910  -0.00935   2.02942
   A36        1.94427  -0.00015   0.00003  -0.00514  -0.00528   1.93899
   A37        1.92100  -0.00020  -0.00037   0.00358   0.00303   1.92403
   A38        1.90893   0.00015   0.00051   0.00057   0.00110   1.91003
   A39        1.87000   0.00017   0.00040  -0.00565  -0.00511   1.86489
   A40        1.92480  -0.00006   0.00010   0.00389   0.00409   1.92889
   A41        1.89395   0.00009  -0.00071   0.00290   0.00227   1.89622
   A42        2.11813  -0.00005   0.00009  -0.00528  -0.00518   2.11296
   A43        2.07327  -0.00013  -0.00003   0.00420   0.00416   2.07742
   A44        2.09132   0.00018  -0.00006   0.00126   0.00117   2.09249
   A45        1.98754   0.00023  -0.00051  -0.00295  -0.00347   1.98408
   A46        1.73484   0.00074   0.00532  -0.00053   0.00436   1.73920
   A47        1.60968  -0.00059  -0.00327  -0.04094  -0.04437   1.56532
   A48        1.39335   0.00010  -0.00004  -0.00246  -0.00179   1.39156
   A49        2.57424  -0.00033  -0.00062   0.12029   0.11934   2.69358
   A50        1.64063  -0.00030  -0.00136  -0.00755  -0.00318   1.63745
   A51        3.12818   0.00084   0.00528  -0.00298   0.00258   3.13076
   A52        3.33109  -0.00043  -0.00020  -0.06366  -0.06416   3.26694
    D1        1.03185   0.00032   0.00101  -0.01966  -0.01867   1.01318
    D2       -1.07011  -0.00009  -0.00225  -0.02498  -0.02734  -1.09745
    D3       -3.14024   0.00009  -0.00039  -0.02514  -0.02553   3.11741
    D4       -1.06936   0.00018   0.00051  -0.01501  -0.01446  -1.08382
    D5        3.11186  -0.00022  -0.00275  -0.02033  -0.02312   3.08874
    D6        1.04173  -0.00004  -0.00089  -0.02050  -0.02132   1.02042
    D7        3.14072   0.00025   0.00180  -0.00517  -0.00333   3.13739
    D8        1.03875  -0.00015  -0.00146  -0.01049  -0.01200   1.02676
    D9       -1.03138   0.00003   0.00040  -0.01065  -0.01019  -1.04157
   D10        2.53614  -0.00012  -0.01412  -0.08470  -0.09882   2.43732
   D11        0.51704   0.00005  -0.01403  -0.09076  -0.10475   0.41229
   D12       -1.76445  -0.00028  -0.01870  -0.11589  -0.13463  -1.89908
   D13       -1.62744  -0.00041  -0.00974  -0.06942  -0.07917  -1.70661
   D14        2.63664  -0.00024  -0.00965  -0.07548  -0.08510   2.55154
   D15        0.35515  -0.00056  -0.01432  -0.10061  -0.11497   0.24018
   D16        0.43371  -0.00014  -0.01176  -0.06638  -0.07813   0.35558
   D17       -1.58540   0.00003  -0.01167  -0.07244  -0.08406  -1.66945
   D18        2.41629  -0.00030  -0.01634  -0.09757  -0.11393   2.30236
   D19       -1.28884   0.00031   0.01417   0.01033   0.02450  -1.26434
   D20        1.81699   0.00032   0.01503   0.01033   0.02536   1.84235
   D21        2.86120  -0.00016   0.00980   0.00360   0.01339   2.87459
   D22       -0.31615  -0.00015   0.01066   0.00360   0.01425  -0.30190
   D23        0.78591  -0.00002   0.01156  -0.00121   0.01036   0.79628
   D24       -2.39144   0.00000   0.01241  -0.00121   0.01123  -2.38021
   D25        1.61566   0.00047   0.00462  -0.13353  -0.12845   1.48721
   D26       -2.05774   0.00015   0.00459  -0.02048  -0.01606  -2.07380
   D27       -2.60010   0.00034   0.00119  -0.14205  -0.14061  -2.74071
   D28        0.00968   0.00002   0.00117  -0.02900  -0.02822  -0.01854
   D29       -0.62728  -0.00001   0.00006  -0.15730  -0.15700  -0.78428
   D30        1.98250  -0.00034   0.00003  -0.04425  -0.04461   1.93789
   D31       -0.09010   0.00009   0.00173   0.00072   0.00245  -0.08765
   D32        3.08609   0.00007   0.00088   0.00074   0.00163   3.08772
   D33        1.00925   0.00002   0.00152   0.00606   0.00756   1.01681
   D34       -1.06239   0.00002   0.00124   0.01403   0.01528  -1.04711
   D35        3.14156  -0.00006   0.00201   0.00795   0.00997  -3.13165
   D36       -1.08927  -0.00001   0.00177   0.00679   0.00855  -1.08072
   D37        3.12227   0.00000   0.00150   0.01476   0.01627   3.13855
   D38        1.04304  -0.00009   0.00227   0.00868   0.01096   1.05400
   D39        3.12203  -0.00003   0.00110   0.00619   0.00726   3.12930
   D40        1.05039  -0.00003   0.00082   0.01416   0.01499   1.06538
   D41       -1.02884  -0.00011   0.00159   0.00808   0.00967  -1.01916
   D42        0.40573   0.00006  -0.00566   0.08494   0.07912   0.48485
   D43        2.50764  -0.00016  -0.00585   0.08271   0.07653   2.58418
   D44       -1.71739   0.00001  -0.00641   0.08501   0.07850  -1.63890
   D45        2.42692   0.00019  -0.00571   0.09245   0.08685   2.51377
   D46       -1.75435  -0.00003  -0.00589   0.09022   0.08427  -1.67009
   D47        0.30380   0.00014  -0.00645   0.09252   0.08623   0.39002
   D48       -1.74443   0.00013  -0.00424   0.06364   0.05930  -1.68513
   D49        0.35748  -0.00010  -0.00443   0.06141   0.05671   0.41420
   D50        2.41563   0.00008  -0.00498   0.06372   0.05868   2.47431
   D51        0.92088  -0.00032   0.00564  -0.12984  -0.12393   0.79695
   D52       -2.41022   0.00010   0.00584  -0.06617  -0.05977  -2.46999
   D53       -0.98950  -0.00018   0.00343  -0.13489  -0.13224  -1.12174
   D54        3.05748  -0.00037   0.00443  -0.12345  -0.11892   2.93857
   D55       -0.27361   0.00006   0.00463  -0.05979  -0.05476  -0.32837
   D56        1.14711  -0.00023   0.00223  -0.12851  -0.12723   1.01988
   D57       -1.11231  -0.00030   0.00555  -0.13821  -0.13252  -1.24483
   D58        1.83978   0.00013   0.00575  -0.07455  -0.06837   1.77142
   D59       -3.02268  -0.00015   0.00335  -0.14327  -0.14084   3.11967
   D60        0.07171  -0.00010   0.00281  -0.02754  -0.02420   0.04750
   D61       -3.10295  -0.00017   0.00268  -0.02141  -0.01825  -3.12121
   D62        0.11812   0.00002  -0.00415   0.04890   0.04436   0.16247
   D63       -2.46174   0.00031  -0.00381  -0.07677  -0.08015  -2.54189
   D64        1.81895  -0.00011   0.00117  -0.03029  -0.02909   1.78985
   D65       -1.28924  -0.00003   0.00130  -0.03654  -0.03515  -1.32439
   D66       -0.29771   0.00008   0.00110  -0.02266  -0.02132  -0.31903
   D67        2.87728   0.00016   0.00123  -0.02891  -0.02738   2.84991
   D68       -2.37588   0.00001   0.00114  -0.02570  -0.02455  -2.40042
   D69        0.79912   0.00009   0.00127  -0.03194  -0.03060   0.76852
   D70        3.09548   0.00019   0.00010  -0.00417  -0.00405   3.09143
   D71       -0.07866   0.00011  -0.00002   0.00174   0.00170  -0.07696
         Item               Value     Threshold  Converged?
 Maximum Force            0.001714     0.000450     NO 
 RMS     Force            0.000296     0.000300     YES
 Maximum Displacement     0.730045     0.001800     NO 
 RMS     Displacement     0.170269     0.001200     NO 
 Predicted change in Energy=-1.938494D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 19:02:09 2021, MaxMem=  4294967296 cpu:        27.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.953810    1.985002    0.906362
      2          6           0       -2.736792    0.515354    0.542269
      3          1           0       -2.063955    2.584887    0.764754
      4          1           0       -3.245444    2.044087    1.950388
      5          1           0       -3.754224    2.419400    0.317936
      6          7           0       -1.647722   -0.082920    1.331873
      7          1           0       -1.898404   -1.021815    1.610258
      8          1           0       -1.524553    0.435392    2.189887
      9          6           0       -2.397639    0.360969   -0.930409
     10          1           0       -3.666031   -0.012697    0.736809
     11          8           0       -3.355304    0.544062   -1.808870
     12          1           0       -4.219274    0.689643   -1.417150
     13          8           0       -1.276907    0.112375   -1.317070
     14          1           0        3.107245    0.217222    1.821095
     15          6           0        3.368221    1.099185    1.244943
     16          7           0        1.039622    1.341817    0.443775
     17          1           0        3.271523    1.976239    1.876590
     18          1           0        0.985758    1.732732    1.372485
     19          8           0        1.711205   -0.823686   -0.872555
     20          6           0        2.450088    1.252348    0.032392
     21          1           0        4.406108    1.020836    0.942536
     22          6           0        2.567928    0.044480   -0.868574
     23          1           0        0.548764    1.982762   -0.163125
     24          8           0        3.611424   -0.094616   -1.633584
     25          1           0        2.738844    2.134125   -0.530041
     26          1           0        4.214326    0.652227   -1.603060
     27         29           0        0.112258   -0.506352    0.316773
     28         17           0       -0.144463   -2.715549    0.818748
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529551   0.000000
     3  H    1.082477   2.187505   0.000000
     4  H    1.085602   2.139755   1.759008   0.000000
     5  H    1.084255   2.170458   1.756144   1.750605   0.000000
     6  N    2.482585   1.472236   2.758998   2.731196   3.424475
     7  H    3.263481   2.050947   3.708179   3.366001   4.117782
     8  H    2.468098   2.047087   2.634823   2.367853   3.523056
     9  C    2.514068   1.519092   2.816156   3.442477   2.763300
    10  H    2.127630   1.086356   3.052027   2.424876   2.469479
    11  O    3.099998   2.431303   3.529319   4.048971   2.863448
    12  H    2.945855   2.463220   3.605282   3.758081   2.493763
    13  O    3.355948   2.398082   3.326673   4.275855   3.759350
    14  H    6.379512   5.989745   5.784721   6.611415   7.361306
    15  C    6.392760   6.172988   5.652117   6.717965   7.302844
    16  N    4.071262   3.867046   3.358637   4.596179   4.915077
    17  H    6.300492   6.325698   5.483973   6.517739   7.210196
    18  H    3.975061   4.003579   3.224322   4.281820   4.904183
    19  O    5.728494   4.855865   5.343312   6.384473   6.465740
    20  C    5.522927   5.263730   4.763255   6.061737   6.319576
    21  H    7.422892   7.171942   6.658797   7.785183   8.302839
    22  C    6.116014   5.509288   5.529537   6.763156   6.856943
    23  H    3.662217   3.666844   2.837220   4.343583   4.351756
    24  O    7.340194   6.738416   6.718757   8.027176   8.023807
    25  H    5.872972   5.809721   4.994653   6.478606   6.554417
    26  H    7.710750   7.275934   6.982731   8.379287   8.385161
    27  Cu   3.994400   3.035097   3.806882   4.521902   4.848681
    28  Cl   5.476796   4.151547   5.637552   5.792307   6.296736
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010873   0.000000
     8  H    1.009954   1.612200   0.000000
     9  C    2.424321   2.935356   3.240998   0.000000
    10  H    2.105375   2.214890   2.626433   2.127924   0.000000
    11  O    3.629492   4.032985   4.399263   1.312379   2.624312
    12  H    3.842767   4.180996   4.509643   1.913974   2.332145
    13  O    2.681892   3.200296   3.530498   1.211341   3.153090
    14  H    4.789481   5.161026   4.651575   6.155906   6.863367
    15  C    5.154087   5.689415   5.027203   6.206630   7.139690
    16  N    3.168661   3.947080   3.231951   3.829518   4.905481
    17  H    5.360581   5.982259   5.047248   6.528993   7.306479
    18  H    3.198978   3.995305   2.941581   4.316530   5.008966
    19  O    4.085417   4.385532   4.629682   4.276605   5.671192
    20  C    4.501516   5.154694   4.595647   5.022151   6.285177
    21  H    6.165933   6.660718   6.088626   7.087618   8.140636
    22  C    4.757091   5.218211   5.124002   4.976027   6.437606
    23  H    3.365504   4.261573   3.497094   3.449671   4.749340
    24  O    6.037607   6.460683   6.424804   6.067195   7.654203
    25  H    5.255852   6.003742   5.334815   5.448654   6.872858
    26  H    6.596809   7.105864   6.882456   6.652471   8.247251
    27  Cu   2.075392   2.445724   2.659810   2.933818   3.833483
    28  Cl   3.074707   2.563500   3.703120   4.195392   4.439996
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959730   0.000000
    13  O    2.178981   3.000130   0.000000
    14  H    7.419434   8.024169   5.392574   0.000000
    15  C    7.405385   8.051369   5.395824   1.085320   0.000000
    16  N    5.002619   5.616436   3.158862   2.727048   2.474493
    17  H    7.716773   8.283484   5.861883   1.767543   1.085151
    18  H    5.511694   5.996870   3.870260   2.645511   2.468558
    19  O    5.330754   6.144699   3.162691   3.207518   3.305591
    20  C    6.131435   6.848226   4.124449   2.168594   1.528629
    21  H    8.248459   8.948465   6.182862   1.762019   1.083882
    22  C    6.018174   6.839831   3.871500   2.748640   2.493958
    23  H    4.474381   5.096952   2.857098   3.687829   3.273026
    24  O    6.998138   7.872848   4.902939   3.505175   3.125736
    25  H    6.426690   7.161626   4.564334   3.055827   2.148904
    26  H    7.573200   8.435732   5.525113   3.624872   3.004461
    27  Cu   4.200680   4.816540   2.232049   3.428774   3.747072
    28  Cl   5.276262   5.761827   3.720390   4.492154   5.203151
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.727056   0.000000
    18  H    1.009068   2.353326   0.000000
    19  O    2.621670   4.222792   3.478758   0.000000
    20  C    1.471957   2.144724   2.042274   2.382183   0.000000
    21  H    3.418336   1.752865   3.520007   3.736218   2.169787
    22  C    2.396052   3.429674   3.221150   1.219715   1.511480
    23  H    1.009990   3.402044   1.616038   3.119409   2.046159
    24  O    3.604570   4.089657   4.389735   2.172911   2.436901
    25  H    2.112682   2.469929   2.618021   3.149922   1.085008
    26  H    3.839768   3.840553   4.521617   2.996260   2.479392
    27  Cu   2.071681   4.310133   2.625077   2.017879   2.939277
    28  Cl   4.243216   5.899226   4.622902   3.143748   4.805648
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.759039   0.000000
    23  H    4.126366   2.886455   0.000000
    24  O    2.917559   1.301334   3.982165   0.000000
    25  H    2.487502   2.123778   2.225756   2.635619   0.000000
    26  H    2.579285   1.902486   4.156932   0.960311   2.350413
    27  Cu   4.600113   2.781867   2.572262   4.027107   3.819446
    28  Cl   5.889278   4.221597   4.849615   5.195181   5.801037
                   26         27         28
    26  H    0.000000
    27  Cu   4.674937   0.000000
    28  Cl   6.017151   2.280007   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.47D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.085783   -1.741621   -1.065171
      2          6           0       -2.790582   -0.354034   -0.493345
      3          1           0       -2.222345   -2.394060   -1.041596
      4          1           0       -3.404553   -1.630732   -2.096976
      5          1           0       -3.891774   -2.224151   -0.523735
      6          7           0       -1.693320    0.307988   -1.218067
      7          1           0       -1.905613    1.288012   -1.345929
      8          1           0       -1.615294   -0.080642   -2.146983
      9          6           0       -2.409673   -0.437142    0.974865
     10          1           0       -3.698018    0.237101   -0.578720
     11          8           0       -3.353875   -0.708112    1.845151
     12          1           0       -4.232828   -0.755611    1.462701
     13          8           0       -1.269544   -0.298293    1.359797
     14          1           0        3.029075   -0.121760   -1.891445
     15          6           0        3.261409   -1.090654   -1.461115
     16          7           0        0.943547   -1.349259   -0.634221
     17          1           0        3.108189   -1.858019   -2.212930
     18          1           0        0.849171   -1.593758   -1.608660
     19          8           0        1.748314    0.563085    0.968417
     20          6           0        2.366024   -1.383883   -0.257367
     21          1           0        4.308722   -1.103726   -1.182251
     22          6           0        2.562464   -0.331070    0.809201
     23          1           0        0.437295   -2.052027   -0.114697
     24          8           0        3.629226   -0.353762    1.554167
     25          1           0        2.625782   -2.351743    0.158582
     26          1           0        4.195052   -1.113070    1.394511
     27         29           0        0.108357    0.497500   -0.205498
     28         17           0       -0.054878    2.766039   -0.365240
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7216698      0.3450456      0.3078264
 Leave Link  202 at Wed Jul 21 19:02:09 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.9626656775 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2183
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.23%
 GePol: Cavity surface area                          =    293.929 Ang**2
 GePol: Cavity volume                                =    305.307 Ang**3
 Leave Link  301 at Wed Jul 21 19:02:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.84D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 19:02:10 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 19:02:10 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999502   -0.025227   -0.016481    0.009381 Ang=  -3.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04913079844    
 Leave Link  401 at Wed Jul 21 19:02:14 2021, MaxMem=  4294967296 cpu:        51.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14296467.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.10D-15 for   2180.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.13D-15 for   1234    208.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   2180.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-13 for   1538   1506.
 E= -2747.52236309185    
 DIIS: error= 2.38D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52236309185     IErMin= 1 ErrMin= 2.38D-02
 ErrMax= 2.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-01 BMatP= 8.96D-01
 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.23D-02 MaxDP=1.42D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.54D-02    CP:  1.65D+00
 E= -2745.13768722529     Delta-E=        2.384675866565 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.27D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52236309185     IErMin= 1 ErrMin= 2.38D-02
 ErrMax= 7.27D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D+01 BMatP= 8.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.958D+00 0.424D-01
 Coeff:      0.958D+00 0.424D-01
 Gap=    -0.134 Goal=   None    Shift=    0.000
 Gap=     0.474 Goal=   None    Shift=    0.000
 RMSDP=1.42D-01 MaxDP=2.13D+01 DE= 2.38D+00 OVMax= 6.66D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.04D-02    CP:  1.01D+00 -8.71D-02
 E= -2747.56656730280     Delta-E=       -2.428880077508 Rises=F Damp=F
 DIIS: error= 7.41D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56656730280     IErMin= 3 ErrMin= 7.41D-03
 ErrMax= 7.41D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-01 BMatP= 8.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.252D-01 0.703D-01 0.904D+00
 Coeff:      0.252D-01 0.703D-01 0.904D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.16D-03 MaxDP=8.91D-01 DE=-2.43D+00 OVMax= 1.69D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.97D-03    CP:  9.89D-01 -3.22D-02  7.36D-01
 E= -2747.58303441335     Delta-E=       -0.016467110556 Rises=F Damp=F
 DIIS: error= 7.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58303441335     IErMin= 4 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-03 BMatP= 1.56D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-02 0.756D-02 0.848D-01 0.911D+00
 Coeff:     -0.320D-02 0.756D-02 0.848D-01 0.911D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.05D-03 MaxDP=3.49D-01 DE=-1.65D-02 OVMax= 1.33D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-03    CP:  9.73D-01 -2.08D-02  6.72D-01  1.19D+00
 E= -2747.58379085425     Delta-E=       -0.000756440894 Rises=F Damp=F
 DIIS: error= 3.32D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58379085425     IErMin= 5 ErrMin= 3.32D-04
 ErrMax= 3.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-03 BMatP= 2.67D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-02-0.435D-03 0.135D-01 0.349D+00 0.640D+00
 Coeff:     -0.201D-02-0.435D-03 0.135D-01 0.349D+00 0.640D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.30D-04 MaxDP=9.97D-02 DE=-7.56D-04 OVMax= 3.90D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.83D-04    CP:  9.78D-01 -2.41D-02  6.88D-01  1.12D+00  8.09D-01
 E= -2747.58404577330     Delta-E=       -0.000254919048 Rises=F Damp=F
 DIIS: error= 2.18D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58404577330     IErMin= 6 ErrMin= 2.18D-04
 ErrMax= 2.18D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 1.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-02-0.818D-03 0.155D-01 0.339D-01 0.222D+00 0.731D+00
 Coeff:     -0.103D-02-0.818D-03 0.155D-01 0.339D-01 0.222D+00 0.731D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.26D-04 MaxDP=7.81D-02 DE=-2.55D-04 OVMax= 2.99D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.32D-04    CP:  9.80D-01 -2.74D-02  7.08D-01  1.08D+00  7.44D-01
                    CP:  1.21D+00
 E= -2747.58411132655     Delta-E=       -0.000065553254 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58411132655     IErMin= 7 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.22D-05 BMatP= 2.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03-0.224D-03 0.942D-02-0.665D-01-0.675D-01 0.266D+00
 Coeff-Com:  0.859D+00
 Coeff:     -0.161D-03-0.224D-03 0.942D-02-0.665D-01-0.675D-01 0.266D+00
 Coeff:      0.859D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.33D-04 MaxDP=4.44D-02 DE=-6.56D-05 OVMax= 3.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.80D-05    CP:  9.81D-01 -2.93D-02  7.20D-01  1.06D+00  7.25D-01
                    CP:  1.30D+00  1.51D+00
 E= -2747.58414880437     Delta-E=       -0.000037477822 Rises=F Damp=F
 DIIS: error= 1.30D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58414880437     IErMin= 8 ErrMin= 1.30D-04
 ErrMax= 1.30D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-05 BMatP= 5.22D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-03 0.350D-05-0.277D-02-0.134D-01-0.538D-01-0.112D+00
 Coeff-Com:  0.216D+00 0.966D+00
 Coeff:      0.120D-03 0.350D-05-0.277D-02-0.134D-01-0.538D-01-0.112D+00
 Coeff:      0.216D+00 0.966D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.86D-05 MaxDP=1.42D-02 DE=-3.75D-05 OVMax= 3.34D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  9.82D-01 -2.97D-02  7.23D-01  1.05D+00  7.19D-01
                    CP:  1.36D+00  1.71D+00  1.24D+00
 E= -2747.58417434805     Delta-E=       -0.000025543681 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58417434805     IErMin= 9 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-05 BMatP= 1.59D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.943D-04 0.109D-03-0.228D-02 0.135D-01 0.467D-02-0.104D+00
 Coeff-Com: -0.222D+00 0.212D+00 0.110D+01
 Coeff:      0.943D-04 0.109D-03-0.228D-02 0.135D-01 0.467D-02-0.104D+00
 Coeff:     -0.222D+00 0.212D+00 0.110D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.91D-05 MaxDP=1.82D-02 DE=-2.55D-05 OVMax= 3.67D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-05    CP:  9.82D-01 -3.02D-02  7.27D-01  1.04D+00  7.06D-01
                    CP:  1.36D+00  1.89D+00  1.72D+00  1.73D+00
 E= -2747.58419756104     Delta-E=       -0.000023212992 Rises=F Damp=F
 DIIS: error= 9.63D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58419756104     IErMin=10 ErrMin= 9.63D-05
 ErrMax= 9.63D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.93D-06 BMatP= 1.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-04-0.213D-04 0.202D-02 0.118D-01 0.537D-01 0.112D+00
 Coeff-Com: -0.257D+00-0.108D+01 0.216D+00 0.194D+01
 Coeff:     -0.646D-04-0.213D-04 0.202D-02 0.118D-01 0.537D-01 0.112D+00
 Coeff:     -0.257D+00-0.108D+01 0.216D+00 0.194D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=3.48D-02 DE=-2.32D-05 OVMax= 7.62D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.26D-05    CP:  9.83D-01 -3.12D-02  7.34D-01  1.03D+00  6.83D-01
                    CP:  1.37D+00  2.20D+00  2.41D+00  3.00D+00  2.82D+00
 E= -2747.58423411516     Delta-E=       -0.000036554112 Rises=F Damp=F
 DIIS: error= 5.85D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58423411516     IErMin=11 ErrMin= 5.85D-05
 ErrMax= 5.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-06 BMatP= 6.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-04-0.626D-04 0.345D-03-0.503D-02 0.122D-01 0.110D+00
 Coeff-Com:  0.134D+00-0.496D+00-0.680D+00 0.467D+00 0.146D+01
 Coeff:     -0.779D-04-0.626D-04 0.345D-03-0.503D-02 0.122D-01 0.110D+00
 Coeff:      0.134D+00-0.496D+00-0.680D+00 0.467D+00 0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.69D-02 DE=-3.66D-05 OVMax= 6.77D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.97D-05    CP:  9.84D-01 -3.17D-02  7.37D-01  1.02D+00  6.67D-01
                    CP:  1.35D+00  2.28D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00
 E= -2747.58425150577     Delta-E=       -0.000017390611 Rises=F Damp=F
 DIIS: error= 2.36D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58425150577     IErMin=12 ErrMin= 2.36D-05
 ErrMax= 2.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-07 BMatP= 3.37D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.791D-05 0.311D-05-0.166D-02-0.418D-02-0.157D-01-0.740D-02
 Coeff-Com:  0.149D+00 0.248D+00-0.240D+00-0.617D+00 0.326D+00 0.116D+01
 Coeff:     -0.791D-05 0.311D-05-0.166D-02-0.418D-02-0.157D-01-0.740D-02
 Coeff:      0.149D+00 0.248D+00-0.240D+00-0.617D+00 0.326D+00 0.116D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.23D-05 MaxDP=9.67D-03 DE=-1.74D-05 OVMax= 3.15D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  9.84D-01 -3.19D-02  7.38D-01  1.02D+00  6.55D-01
                    CP:  1.36D+00  2.30D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.46D+00
 E= -2747.58425461936     Delta-E=       -0.000003113591 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58425461936     IErMin=13 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-07 BMatP= 9.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04 0.766D-05-0.954D-03-0.585D-03-0.708D-02-0.184D-01
 Coeff-Com:  0.271D-01 0.157D+00 0.368D-01-0.278D+00-0.150D+00 0.394D+00
 Coeff-Com:  0.840D+00
 Coeff:      0.156D-04 0.766D-05-0.954D-03-0.585D-03-0.708D-02-0.184D-01
 Coeff:      0.271D-01 0.157D+00 0.368D-01-0.278D+00-0.150D+00 0.394D+00
 Coeff:      0.840D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=2.49D-03 DE=-3.11D-06 OVMax= 7.20D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.34D-06    CP:  9.85D-01 -3.20D-02  7.39D-01  1.02D+00  6.52D-01
                    CP:  1.37D+00  2.31D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.57D+00  1.56D+00
 E= -2747.58425492651     Delta-E=       -0.000000307150 Rises=F Damp=F
 DIIS: error= 9.85D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58425492651     IErMin=14 ErrMin= 9.85D-06
 ErrMax= 9.85D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.57D-08 BMatP= 2.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.498D-05 0.697D-06 0.176D-03 0.665D-03 0.291D-02 0.225D-02
 Coeff-Com: -0.286D-01-0.476D-01 0.489D-01 0.116D+00-0.775D-01-0.218D+00
 Coeff-Com:  0.126D+00 0.108D+01
 Coeff:      0.498D-05 0.697D-06 0.176D-03 0.665D-03 0.291D-02 0.225D-02
 Coeff:     -0.286D-01-0.476D-01 0.489D-01 0.116D+00-0.775D-01-0.218D+00
 Coeff:      0.126D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.19D-06 MaxDP=1.06D-03 DE=-3.07D-07 OVMax= 2.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.41D-06    CP:  9.85D-01 -3.20D-02  7.38D-01  1.02D+00  6.52D-01
                    CP:  1.37D+00  2.31D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.85D+00  1.38D+00
 E= -2747.58425505153     Delta-E=       -0.000000125019 Rises=F Damp=F
 DIIS: error= 8.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58425505153     IErMin=15 ErrMin= 8.67D-06
 ErrMax= 8.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-08 BMatP= 6.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05-0.397D-06 0.366D-03 0.288D-03 0.274D-02 0.508D-02
 Coeff-Com: -0.178D-01-0.589D-01 0.805D-02 0.118D+00 0.133D-01-0.191D+00
 Coeff-Com: -0.184D+00 0.373D+00 0.931D+00
 Coeff:     -0.135D-05-0.397D-06 0.366D-03 0.288D-03 0.274D-02 0.508D-02
 Coeff:     -0.178D-01-0.589D-01 0.805D-02 0.118D+00 0.133D-01-0.191D+00
 Coeff:     -0.184D+00 0.373D+00 0.931D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.35D-06 MaxDP=6.83D-04 DE=-1.25D-07 OVMax= 1.69D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.49D-06    CP:  9.85D-01 -3.20D-02  7.38D-01  1.02D+00  6.51D-01
                    CP:  1.37D+00  2.30D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.99D+00  1.67D+00  1.73D+00
 E= -2747.58425513790     Delta-E=       -0.000000086375 Rises=F Damp=F
 DIIS: error= 7.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58425513790     IErMin=16 ErrMin= 7.39D-06
 ErrMax= 7.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.00D-08 BMatP= 4.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.461D-05-0.130D-05-0.777D-05-0.404D-03-0.146D-02-0.116D-02
 Coeff-Com:  0.174D-01 0.245D-01-0.334D-01-0.618D-01 0.557D-01 0.125D+00
 Coeff-Com: -0.112D+00-0.774D+00 0.127D+00 0.164D+01
 Coeff:     -0.461D-05-0.130D-05-0.777D-05-0.404D-03-0.146D-02-0.116D-02
 Coeff:      0.174D-01 0.245D-01-0.334D-01-0.618D-01 0.557D-01 0.125D+00
 Coeff:     -0.112D+00-0.774D+00 0.127D+00 0.164D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.50D-06 MaxDP=1.29D-03 DE=-8.64D-08 OVMax= 2.81D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  9.85D-01 -3.21D-02  7.38D-01  1.02D+00  6.50D-01
                    CP:  1.38D+00  2.30D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00  2.15D+00  2.04D+00  2.93D+00
                    CP:  3.00D+00
 E= -2747.58425526413     Delta-E=       -0.000000126228 Rises=F Damp=F
 DIIS: error= 5.62D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58425526413     IErMin=17 ErrMin= 5.62D-06
 ErrMax= 5.62D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-08 BMatP= 3.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-05-0.117D-05-0.412D-03-0.340D-03-0.344D-02-0.644D-02
 Coeff-Com:  0.278D-01 0.768D-01-0.259D-01-0.156D+00 0.132D-01 0.258D+00
 Coeff-Com:  0.131D+00-0.827D+00-0.872D+00 0.923D+00 0.146D+01
 Coeff:     -0.189D-05-0.117D-05-0.412D-03-0.340D-03-0.344D-02-0.644D-02
 Coeff:      0.278D-01 0.768D-01-0.259D-01-0.156D+00 0.132D-01 0.258D+00
 Coeff:      0.131D+00-0.827D+00-0.872D+00 0.923D+00 0.146D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.46D-03 DE=-1.26D-07 OVMax= 3.95D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.59D-06    CP:  9.85D-01 -3.21D-02  7.38D-01  1.02D+00  6.48D-01
                    CP:  1.39D+00  2.30D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.67D+00  2.33D+00  2.47D+00  3.00D+00
                    CP:  3.00D+00  2.82D+00
 E= -2747.58425538130     Delta-E=       -0.000000117167 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58425538130     IErMin=18 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.56D-09 BMatP= 1.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-05 0.117D-05-0.142D-03 0.177D-03-0.122D-03-0.125D-02
 Coeff-Com: -0.192D-02 0.873D-02 0.101D-01-0.105D-01-0.261D-01 0.461D-02
 Coeff-Com:  0.110D+00 0.203D+00-0.336D+00-0.745D+00 0.476D+00 0.131D+01
 Coeff:      0.165D-05 0.117D-05-0.142D-03 0.177D-03-0.122D-03-0.125D-02
 Coeff:     -0.192D-02 0.873D-02 0.101D-01-0.105D-01-0.261D-01 0.461D-02
 Coeff:      0.110D+00 0.203D+00-0.336D+00-0.745D+00 0.476D+00 0.131D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.26D-06 MaxDP=9.65D-04 DE=-1.17D-07 OVMax= 2.98D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.44D-06    CP:  9.85D-01 -3.21D-02  7.39D-01  1.02D+00  6.47D-01
                    CP:  1.39D+00  2.30D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00  2.43D+00  2.77D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.79D+00
 E= -2747.58425542263     Delta-E=       -0.000000041332 Rises=F Damp=F
 DIIS: error= 9.69D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58425542263     IErMin=19 ErrMin= 9.69D-07
 ErrMax= 9.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-09 BMatP= 6.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-06-0.174D-06 0.122D-03 0.349D-04 0.948D-03 0.202D-02
 Coeff-Com: -0.767D-02-0.228D-01 0.560D-02 0.450D-01-0.309D-03-0.707D-01
 Coeff-Com: -0.423D-01 0.219D+00 0.273D+00-0.227D+00-0.452D+00-0.572D-01
 Coeff-Com:  0.134D+01
 Coeff:      0.641D-06-0.174D-06 0.122D-03 0.349D-04 0.948D-03 0.202D-02
 Coeff:     -0.767D-02-0.228D-01 0.560D-02 0.450D-01-0.309D-03-0.707D-01
 Coeff:     -0.423D-01 0.219D+00 0.273D+00-0.227D+00-0.452D+00-0.572D-01
 Coeff:      0.134D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.69D-06 MaxDP=5.62D-04 DE=-4.13D-08 OVMax= 1.00D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.58D-07    CP:  9.85D-01 -3.21D-02  7.39D-01  1.02D+00  6.47D-01
                    CP:  1.40D+00  2.30D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00  2.48D+00  2.88D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.05D+00  1.44D+00
 E= -2747.58425542762     Delta-E=       -0.000000004996 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542762     IErMin=20 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-10 BMatP= 1.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-06-0.574D-07 0.395D-04-0.430D-04 0.632D-04 0.458D-03
 Coeff-Com:  0.422D-03-0.319D-02-0.208D-02 0.422D-02 0.561D-02-0.375D-02
 Coeff-Com: -0.258D-01-0.431D-01 0.808D-01 0.171D+00-0.125D+00-0.296D+00
 Coeff-Com:  0.673D-01 0.117D+01
 Coeff:     -0.227D-06-0.574D-07 0.395D-04-0.430D-04 0.632D-04 0.458D-03
 Coeff:      0.422D-03-0.319D-02-0.208D-02 0.422D-02 0.561D-02-0.375D-02
 Coeff:     -0.258D-01-0.431D-01 0.808D-01 0.171D+00-0.125D+00-0.296D+00
 Coeff:      0.673D-01 0.117D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.27D-07 MaxDP=6.71D-05 DE=-5.00D-09 OVMax= 2.39D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58425542849     Delta-E=       -0.000000000861 Rises=F Damp=F
 DIIS: error= 1.67D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542849     IErMin=20 ErrMin= 1.67D-07
 ErrMax= 1.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.75D-11 BMatP= 2.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-06-0.212D-04-0.752D-05-0.186D-03-0.372D-03 0.169D-02
 Coeff-Com:  0.441D-02-0.143D-02-0.890D-02 0.807D-03 0.145D-01 0.409D-02
 Coeff-Com: -0.598D-01-0.431D-01 0.930D-01 0.755D-01-0.609D-01-0.294D+00
 Coeff-Com:  0.260D+00 0.102D+01
 Coeff:     -0.158D-06-0.212D-04-0.752D-05-0.186D-03-0.372D-03 0.169D-02
 Coeff:      0.441D-02-0.143D-02-0.890D-02 0.807D-03 0.145D-01 0.409D-02
 Coeff:     -0.598D-01-0.431D-01 0.930D-01 0.755D-01-0.609D-01-0.294D+00
 Coeff:      0.260D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.88D-07 MaxDP=5.49D-05 DE=-8.61D-10 OVMax= 7.26D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.56D-07    CP:  1.00D+00
 E= -2747.58425542854     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 6.90D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542854     IErMin=20 ErrMin= 6.90D-08
 ErrMax= 6.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-11 BMatP= 6.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.316D-05-0.553D-04-0.144D-03 0.338D-03 0.165D-02
 Coeff-Com: -0.345D-04-0.296D-02-0.799D-03 0.418D-02 0.658D-02-0.475D-02
 Coeff-Com: -0.276D-01-0.180D-01 0.474D-01 0.536D-01-0.863D-01-0.214D+00
 Coeff-Com:  0.268D+00 0.974D+00
 Coeff:     -0.143D-04 0.316D-05-0.553D-04-0.144D-03 0.338D-03 0.165D-02
 Coeff:     -0.345D-04-0.296D-02-0.799D-03 0.418D-02 0.658D-02-0.475D-02
 Coeff:     -0.276D-01-0.180D-01 0.474D-01 0.536D-01-0.863D-01-0.214D+00
 Coeff:      0.268D+00 0.974D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=3.82D-05 DE=-5.55D-11 OVMax= 3.37D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  9.83D-08    CP:  1.00D+00  1.40D+00
 E= -2747.58425542856     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542856     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-12 BMatP= 1.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-05 0.238D-04 0.327D-04-0.268D-03-0.524D-03 0.287D-03
 Coeff-Com:  0.110D-02-0.322D-03-0.197D-02 0.903D-03 0.121D-01 0.232D-02
 Coeff-Com: -0.260D-01-0.489D-02 0.285D-01 0.459D-01-0.111D+00-0.185D+00
 Coeff-Com:  0.214D+00 0.102D+01
 Coeff:      0.226D-05 0.238D-04 0.327D-04-0.268D-03-0.524D-03 0.287D-03
 Coeff:      0.110D-02-0.322D-03-0.197D-02 0.903D-03 0.121D-01 0.232D-02
 Coeff:     -0.260D-01-0.489D-02 0.285D-01 0.459D-01-0.111D+00-0.185D+00
 Coeff:      0.214D+00 0.102D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.90D-08 MaxDP=7.89D-06 DE=-1.73D-11 OVMax= 1.53D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  1.50D+00  9.09D-01
 E= -2747.58425542857     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542857     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-12 BMatP= 3.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05-0.148D-04-0.779D-05 0.171D-04 0.243D-04-0.927D-05
 Coeff-Com: -0.193D-04-0.473D-05 0.335D-05 0.695D-03 0.827D-03-0.491D-03
 Coeff-Com: -0.295D-02-0.675D-03 0.104D-01 0.109D-01-0.555D-01-0.970D-01
 Coeff-Com:  0.149D+00 0.985D+00
 Coeff:     -0.186D-05-0.148D-04-0.779D-05 0.171D-04 0.243D-04-0.927D-05
 Coeff:     -0.193D-04-0.473D-05 0.335D-05 0.695D-03 0.827D-03-0.491D-03
 Coeff:     -0.295D-02-0.675D-03 0.104D-01 0.109D-01-0.555D-01-0.970D-01
 Coeff:      0.149D+00 0.985D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=1.81D-06 DE=-8.19D-12 OVMax= 1.03D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.69D-08    CP:  1.00D+00  1.50D+00  8.68D-01  9.55D-01
 E= -2747.58425542852     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58425542857     IErMin=20 ErrMin= 2.62D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.52D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.691D-06 0.365D-04 0.671D-04-0.498D-04-0.152D-03 0.612D-04
 Coeff-Com:  0.318D-03-0.147D-03-0.236D-02-0.677D-03 0.525D-02 0.151D-02
 Coeff-Com: -0.579D-02-0.125D-01 0.263D-01 0.516D-01-0.497D-01-0.303D+00
 Coeff-Com: -0.299D-01 0.132D+01
 Coeff:     -0.691D-06 0.365D-04 0.671D-04-0.498D-04-0.152D-03 0.612D-04
 Coeff:      0.318D-03-0.147D-03-0.236D-02-0.677D-03 0.525D-02 0.151D-02
 Coeff:     -0.579D-02-0.125D-01 0.263D-01 0.516D-01-0.497D-01-0.303D+00
 Coeff:     -0.299D-01 0.132D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.30D-08 MaxDP=3.89D-06 DE= 4.55D-11 OVMax= 1.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.37D-09    CP:  1.00D+00  1.49D+00  9.38D-01  6.90D-01  1.88D+00
 E= -2747.58425542859     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58425542859     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-13 BMatP= 5.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04 0.359D-04-0.263D-04-0.638D-04 0.319D-04 0.667D-04
 Coeff-Com: -0.251D-03-0.125D-02 0.335D-03 0.268D-02 0.259D-03-0.291D-02
 Coeff-Com: -0.461D-02 0.523D-02 0.225D-01 0.196D-01-0.820D-01-0.344D+00
 Coeff-Com: -0.495D-01 0.143D+01
 Coeff:      0.238D-04 0.359D-04-0.263D-04-0.638D-04 0.319D-04 0.667D-04
 Coeff:     -0.251D-03-0.125D-02 0.335D-03 0.268D-02 0.259D-03-0.291D-02
 Coeff:     -0.461D-02 0.523D-02 0.225D-01 0.196D-01-0.820D-01-0.344D+00
 Coeff:     -0.495D-01 0.143D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.42D-06 DE=-6.46D-11 OVMax= 1.31D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.67D-09    CP:  1.00D+00  1.50D+00  9.11D-01  5.88D-01  2.38D+00
                    CP:  1.58D+00
 E= -2747.58425542857     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58425542859     IErMin=20 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-13 BMatP= 3.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04-0.175D-04 0.173D-04 0.178D-04 0.877D-05 0.253D-03
 Coeff-Com:  0.115D-02-0.196D-03-0.387D-02 0.174D-03 0.520D-02 0.735D-02
 Coeff-Com: -0.242D-01-0.333D-01 0.624D-01 0.234D+00-0.855D-01-0.120D+01
 Coeff-Com:  0.274D+00 0.176D+01
 Coeff:     -0.247D-04-0.175D-04 0.173D-04 0.178D-04 0.877D-05 0.253D-03
 Coeff:      0.115D-02-0.196D-03-0.387D-02 0.174D-03 0.520D-02 0.735D-02
 Coeff:     -0.242D-01-0.333D-01 0.624D-01 0.234D+00-0.855D-01-0.120D+01
 Coeff:      0.274D+00 0.176D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.81D-08 MaxDP=4.51D-06 DE= 1.46D-11 OVMax= 2.03D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.51D+00  9.50D-01  3.40D-01  3.00D+00
                    CP:  2.31D+00  2.12D+00
 E= -2747.58425542845     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 7.52D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58425542859     IErMin=20 ErrMin= 7.52D-09
 ErrMax= 7.52D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.33D-14 BMatP= 2.23D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-05-0.181D-04-0.129D-04 0.544D-04 0.323D-03 0.978D-03
 Coeff-Com: -0.741D-03-0.303D-02 0.746D-03 0.411D-02 0.356D-02-0.136D-01
 Coeff-Com: -0.205D-01 0.249D-01 0.124D+00 0.107D+00-0.471D+00-0.583D+00
 Coeff-Com:  0.750D+00 0.108D+01
 Coeff:     -0.815D-05-0.181D-04-0.129D-04 0.544D-04 0.323D-03 0.978D-03
 Coeff:     -0.741D-03-0.303D-02 0.746D-03 0.411D-02 0.356D-02-0.136D-01
 Coeff:     -0.205D-01 0.249D-01 0.124D+00 0.107D+00-0.471D+00-0.583D+00
 Coeff:      0.750D+00 0.108D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=3.21D-06 DE= 1.20D-10 OVMax= 1.28D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  3.45D-09    CP:  1.00D+00  1.53D+00  1.00D+00  2.12D-01  3.00D+00
                    CP:  2.71D+00  2.90D+00  2.05D+00
 E= -2747.58425542857     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 2.65D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58425542859     IErMin=20 ErrMin= 2.65D-09
 ErrMax= 2.65D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-14 BMatP= 8.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.541D-05 0.204D-04 0.197D-04-0.138D-03-0.461D-03 0.260D-04
 Coeff-Com:  0.146D-02-0.576D-04-0.180D-02-0.207D-02 0.821D-02 0.561D-02
 Coeff-Com: -0.209D-01-0.488D-01 0.790D-01 0.256D+00-0.254D+00-0.404D+00
 Coeff-Com:  0.312D+00 0.107D+01
 Coeff:     -0.541D-05 0.204D-04 0.197D-04-0.138D-03-0.461D-03 0.260D-04
 Coeff:      0.146D-02-0.576D-04-0.180D-02-0.207D-02 0.821D-02 0.561D-02
 Coeff:     -0.209D-01-0.488D-01 0.790D-01 0.256D+00-0.254D+00-0.404D+00
 Coeff:      0.312D+00 0.107D+01
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.46D-09 MaxDP=1.24D-06 DE=-1.18D-10 OVMax= 5.45D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.31D-09    CP:  1.00D+00  1.54D+00  1.02D+00  2.03D-01  3.00D+00
                    CP:  2.75D+00  3.00D+00  2.60D+00  1.20D+00
 E= -2747.58425542852     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.21D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58425542859     IErMin=20 ErrMin= 1.21D-09
 ErrMax= 1.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.91D-15 BMatP= 1.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.17D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.54D-15
 Inversion failed.  Reducing to 18 matrices.
 Coeff-Com: -0.847D-04-0.246D-03 0.139D-03 0.849D-03-0.220D-03-0.113D-02
 Coeff-Com: -0.756D-03 0.445D-02 0.305D-02-0.121D-01-0.295D-01 0.355D-01
 Coeff-Com:  0.151D+00-0.919D-01-0.229D+00 0.552D-01 0.472D+00 0.642D+00
 Coeff:     -0.847D-04-0.246D-03 0.139D-03 0.849D-03-0.220D-03-0.113D-02
 Coeff:     -0.756D-03 0.445D-02 0.305D-02-0.121D-01-0.295D-01 0.355D-01
 Coeff:      0.151D+00-0.919D-01-0.229D+00 0.552D-01 0.472D+00 0.642D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.01D-09 MaxDP=4.20D-07 DE= 4.64D-11 OVMax= 1.30D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58425543     A.U. after   30 cycles
            NFock= 30  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739156415955D+03 PE=-9.651016294586D+03 EE= 2.592312957524D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 21 19:06:45 2021, MaxMem=  4294967296 cpu:      4307.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15479542D+03


 **** Warning!!: The largest beta MO coefficient is  0.15128573D+03

 Leave Link  801 at Wed Jul 21 19:06:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 19:06:46 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 19:06:46 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 19:11:16 2021, MaxMem=  4294967296 cpu:      4297.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.86D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.08D+00 4.91D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-01 1.97D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.31D-03 7.36D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.46D-05 8.71D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-07 4.05D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-09 4.81D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.07D-11 4.30D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-13 3.04D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.23D-15 3.51D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D-15 2.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 19:29:23 2021, MaxMem=  4294967296 cpu:     17379.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 21 19:29:32 2021, MaxMem=  4294967296 cpu:       145.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 19:29:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 19:33:11 2021, MaxMem=  4294967296 cpu:      3485.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.56295438D-01-6.09808329D+00-2.87702692D+00
 Polarizability= 1.71286779D+02-3.25058158D+00 1.54261982D+02
                 4.13852342D+00 2.12116233D+00 1.39319068D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002080680   -0.000522147    0.001167526
      2        6           0.000873420    0.000660417    0.000180372
      3        1           0.001923021   -0.000119404   -0.001153200
      4        1          -0.000058124    0.000019412   -0.000416808
      5        1           0.000020894   -0.000090845   -0.000420620
      6        7          -0.000331547    0.000134558    0.000220629
      7        1          -0.000906377    0.000350122    0.000550982
      8        1           0.001177369    0.000270102   -0.000138706
      9        6           0.000788601    0.001206282    0.000321766
     10        1           0.000391043   -0.001624416   -0.000705741
     11        8          -0.000310609    0.000164236   -0.000161232
     12        1           0.000199244    0.000093668    0.000236127
     13        8          -0.002331054   -0.000824452   -0.001408768
     14        1           0.000100389   -0.000078182    0.000352778
     15        6          -0.000029458   -0.000200033   -0.000275935
     16        7           0.002693368    0.000152249    0.000777685
     17        1          -0.000087107   -0.000180419   -0.000338130
     18        1          -0.000797199    0.000851869    0.000329739
     19        8           0.000230734   -0.000337344   -0.000170852
     20        6          -0.000471373   -0.000334047    0.000706197
     21        1           0.000296920   -0.000064967   -0.000172810
     22        6          -0.001191714    0.000196633    0.000151845
     23        1           0.000058128    0.000112392   -0.000107007
     24        8           0.000250015   -0.000250652    0.000173663
     25        1           0.000120333    0.001053556   -0.000217725
     26        1           0.000081194   -0.000074187   -0.000171203
     27       29          -0.001732361    0.000087462    0.001802165
     28       17           0.001122930   -0.000651864   -0.001112734
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002693368 RMS     0.000789067
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 19:33:12 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004191346 RMS     0.000945842
 Search for a local minimum.
 Step number   7 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .94584D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.70597.
 Iteration  1 RMS(Cart)=  0.11962823 RMS(Int)=  0.00368453
 Iteration  2 RMS(Cart)=  0.00634164 RMS(Int)=  0.00011528
 Iteration  3 RMS(Cart)=  0.00001662 RMS(Int)=  0.00011502
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011502
 ITry= 1 IFail=0 DXMaxC= 5.13D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89043  -0.00086  -0.00165   0.00000  -0.00165   2.88879
    R2        2.04559   0.00167   0.00268   0.00000   0.00268   2.04827
    R3        2.05149  -0.00039  -0.00093   0.00000  -0.00093   2.05056
    R4        2.04895   0.00018  -0.00005   0.00000  -0.00005   2.04890
    R5        2.78212   0.00129   0.00028   0.00000   0.00028   2.78240
    R6        2.87067   0.00056  -0.00149   0.00000  -0.00149   2.86918
    R7        2.05292   0.00033   0.00078   0.00000   0.00078   2.05370
    R8        1.91027   0.00005   0.00038   0.00000   0.00038   1.91065
    R9        1.90854   0.00017   0.00047   0.00000   0.00047   1.90901
   R10        3.92192  -0.00038  -0.02788   0.00000  -0.02788   3.89404
   R11        2.48004   0.00007   0.00114   0.00000   0.00114   2.48118
   R12        2.28910  -0.00153  -0.00158   0.00000  -0.00158   2.28753
   R13        1.81363  -0.00007   0.00008   0.00000   0.00008   1.81370
   R14        2.05096   0.00022  -0.00010   0.00000  -0.00010   2.05086
   R15        2.05064  -0.00033  -0.00049   0.00000  -0.00049   2.05014
   R16        2.88869  -0.00012  -0.00050   0.00000  -0.00050   2.88819
   R17        2.04824   0.00034   0.00029   0.00000   0.00029   2.04853
   R18        1.90686   0.00067   0.00097   0.00000   0.00097   1.90783
   R19        2.78159  -0.00018   0.00053   0.00000   0.00049   2.78209
   R20        1.90860   0.00011   0.00007   0.00000   0.00007   1.90867
   R21        3.91491   0.00166   0.02455   0.00000   0.02467   3.93958
   R22        2.30493  -0.00030  -0.00061   0.00000  -0.00070   2.30422
   R23        3.81324  -0.00048  -0.01182   0.00000  -0.01175   3.80149
   R24        2.85628   0.00044   0.00082   0.00000   0.00067   2.85695
   R25        2.05037   0.00100   0.00115   0.00000   0.00115   2.05151
   R26        2.45917   0.00030   0.00082   0.00000   0.00082   2.45999
   R27        1.81472  -0.00002  -0.00011   0.00000  -0.00011   1.81462
   R28        4.30859   0.00026   0.01427   0.00000   0.01427   4.32286
    A1        1.96568  -0.00207  -0.01227   0.00000  -0.01226   1.95341
    A2        1.89582   0.00063   0.00764   0.00000   0.00763   1.90345
    A3        1.93961  -0.00013  -0.00075   0.00000  -0.00073   1.93888
    A4        1.89282   0.00086   0.00450   0.00000   0.00449   1.89730
    A5        1.89002   0.00071  -0.00134   0.00000  -0.00132   1.88870
    A6        1.87738   0.00010   0.00288   0.00000   0.00288   1.88026
    A7        1.94738  -0.00126  -0.00163   0.00000  -0.00162   1.94576
    A8        1.93916  -0.00211  -0.01145   0.00000  -0.01145   1.92771
    A9        1.87869   0.00189   0.01390   0.00000   0.01389   1.89258
   A10        1.88966   0.00419   0.00220   0.00000   0.00221   1.89187
   A11        1.91684  -0.00121  -0.00261   0.00000  -0.00261   1.91423
   A12        1.89144  -0.00160  -0.00044   0.00000  -0.00046   1.89098
   A13        1.91951  -0.00198  -0.00253   0.00000  -0.00256   1.91695
   A14        1.91485   0.00049  -0.00051   0.00000  -0.00045   1.91440
   A15        2.03521   0.00289  -0.01432   0.00000  -0.01429   2.02092
   A16        1.84725   0.00026  -0.00202   0.00000  -0.00202   1.84523
   A17        1.72693   0.00086   0.02814   0.00000   0.02812   1.75505
   A18        2.00073  -0.00282  -0.00524   0.00000  -0.00519   1.99555
   A19        2.06215  -0.00220  -0.00197   0.00000  -0.00197   2.06018
   A20        2.13751   0.00348   0.00104   0.00000   0.00104   2.13856
   A21        2.08300  -0.00127   0.00090   0.00000   0.00090   2.08391
   A22        1.98763  -0.00052  -0.00014   0.00000  -0.00014   1.98749
   A23        1.90325  -0.00006   0.00074   0.00000   0.00074   1.90399
   A24        1.93702   0.00051  -0.00020   0.00000  -0.00020   1.93681
   A25        1.89613  -0.00011   0.00042   0.00000   0.00042   1.89656
   A26        1.90416  -0.00038  -0.00014   0.00000  -0.00014   1.90402
   A27        1.88195   0.00016  -0.00053   0.00000  -0.00053   1.88142
   A28        1.94021  -0.00014  -0.00028   0.00000  -0.00028   1.93993
   A29        1.90914   0.00058   0.00435   0.00000   0.00429   1.91343
   A30        1.85590  -0.00030  -0.00615   0.00000  -0.00612   1.84977
   A31        1.95857   0.00015  -0.01398   0.00000  -0.01411   1.94446
   A32        1.91382  -0.00007  -0.00093   0.00000  -0.00102   1.91280
   A33        1.93647  -0.00050   0.00108   0.00000   0.00140   1.93787
   A34        1.88783   0.00015   0.01555   0.00000   0.01549   1.90331
   A35        2.02942  -0.00034   0.00660   0.00000   0.00688   2.03630
   A36        1.93899   0.00067   0.00373   0.00000   0.00376   1.94275
   A37        1.92403  -0.00053  -0.00214   0.00000  -0.00210   1.92193
   A38        1.91003  -0.00014  -0.00078   0.00000  -0.00078   1.90925
   A39        1.86489  -0.00006   0.00361   0.00000   0.00357   1.86846
   A40        1.92889  -0.00028  -0.00289   0.00000  -0.00291   1.92599
   A41        1.89622   0.00033  -0.00160   0.00000  -0.00162   1.89460
   A42        2.11296   0.00069   0.00365   0.00000   0.00365   2.11661
   A43        2.07742  -0.00072  -0.00293   0.00000  -0.00293   2.07449
   A44        2.09249   0.00003  -0.00083   0.00000  -0.00082   2.09167
   A45        1.98408   0.00036   0.00245   0.00000   0.00245   1.98652
   A46        1.73920  -0.00094  -0.00308   0.00000  -0.00300   1.73620
   A47        1.56532   0.00172   0.03132   0.00000   0.03135   1.59667
   A48        1.39156   0.00027   0.00126   0.00000   0.00112   1.39268
   A49        2.69358  -0.00106  -0.08425   0.00000  -0.08419   2.60939
   A50        1.63745  -0.00079   0.00224   0.00000   0.00105   1.63850
   A51        3.13076  -0.00067  -0.00182   0.00000  -0.00188   3.12888
   A52        3.26694   0.00055   0.04529   0.00000   0.04536   3.31230
    D1        1.01318   0.00164   0.01318   0.00000   0.01319   1.02637
    D2       -1.09745  -0.00138   0.01930   0.00000   0.01932  -1.07813
    D3        3.11741   0.00062   0.01802   0.00000   0.01802   3.13544
    D4       -1.08382   0.00144   0.01021   0.00000   0.01020  -1.07362
    D5        3.08874  -0.00158   0.01633   0.00000   0.01633   3.10507
    D6        1.02042   0.00041   0.01505   0.00000   0.01504   1.03545
    D7        3.13739   0.00101   0.00235   0.00000   0.00235   3.13973
    D8        1.02676  -0.00201   0.00847   0.00000   0.00848   1.03523
    D9       -1.04157  -0.00002   0.00719   0.00000   0.00718  -1.03439
   D10        2.43732   0.00034   0.06976   0.00000   0.06977   2.50709
   D11        0.41229   0.00088   0.07395   0.00000   0.07394   0.48623
   D12       -1.89908   0.00178   0.09504   0.00000   0.09505  -1.80403
   D13       -1.70661  -0.00027   0.05589   0.00000   0.05589  -1.65071
   D14        2.55154   0.00027   0.06008   0.00000   0.06007   2.61162
   D15        0.24018   0.00117   0.08117   0.00000   0.08118   0.32135
   D16        0.35558  -0.00043   0.05516   0.00000   0.05515   0.41073
   D17       -1.66945   0.00011   0.05934   0.00000   0.05933  -1.61012
   D18        2.30236   0.00101   0.08043   0.00000   0.08044   2.38280
   D19       -1.26434   0.00017  -0.01729   0.00000  -0.01729  -1.28163
   D20        1.84235   0.00065  -0.01790   0.00000  -0.01790   1.82445
   D21        2.87459   0.00028  -0.00945   0.00000  -0.00945   2.86514
   D22       -0.30190   0.00076  -0.01006   0.00000  -0.01006  -0.31196
   D23        0.79628   0.00026  -0.00732   0.00000  -0.00732   0.78896
   D24       -2.38021   0.00075  -0.00793   0.00000  -0.00793  -2.38814
   D25        1.48721   0.00181   0.09068   0.00000   0.09060   1.57781
   D26       -2.07380   0.00101   0.01134   0.00000   0.01136  -2.06244
   D27       -2.74071   0.00127   0.09927   0.00000   0.09923  -2.64148
   D28       -0.01854   0.00047   0.01993   0.00000   0.02000   0.00146
   D29       -0.78428   0.00105   0.11084   0.00000   0.11080  -0.67348
   D30        1.93789   0.00025   0.03149   0.00000   0.03156   1.96945
   D31       -0.08765   0.00038  -0.00173   0.00000  -0.00173  -0.08938
   D32        3.08772  -0.00018  -0.00115   0.00000  -0.00115   3.08657
   D33        1.01681  -0.00007  -0.00534   0.00000  -0.00533   1.01148
   D34       -1.04711  -0.00008  -0.01079   0.00000  -0.01079  -1.05790
   D35       -3.13165  -0.00007  -0.00704   0.00000  -0.00704  -3.13869
   D36       -1.08072  -0.00008  -0.00603   0.00000  -0.00603  -1.08675
   D37        3.13855  -0.00008  -0.01149   0.00000  -0.01149   3.12706
   D38        1.05400  -0.00007  -0.00774   0.00000  -0.00774   1.04627
   D39        3.12930   0.00005  -0.00513   0.00000  -0.00513   3.12417
   D40        1.06538   0.00004  -0.01058   0.00000  -0.01058   1.05479
   D41       -1.01916   0.00005  -0.00683   0.00000  -0.00683  -1.02599
   D42        0.48485   0.00027  -0.05586   0.00000  -0.05583   0.42902
   D43        2.58418  -0.00003  -0.05403   0.00000  -0.05396   2.53022
   D44       -1.63890   0.00018  -0.05542   0.00000  -0.05539  -1.69429
   D45        2.51377   0.00019  -0.06132   0.00000  -0.06134   2.45244
   D46       -1.67009  -0.00010  -0.05949   0.00000  -0.05947  -1.72956
   D47        0.39002   0.00010  -0.06087   0.00000  -0.06090   0.32912
   D48       -1.68513   0.00002  -0.04187   0.00000  -0.04185  -1.72697
   D49        0.41420  -0.00028  -0.04004   0.00000  -0.03998   0.37422
   D50        2.47431  -0.00007  -0.04142   0.00000  -0.04141   2.43290
   D51        0.79695   0.00029   0.08749   0.00000   0.08743   0.88438
   D52       -2.46999  -0.00027   0.04220   0.00000   0.04207  -2.42792
   D53       -1.12174  -0.00085   0.09336   0.00000   0.09355  -1.02819
   D54        2.93857   0.00078   0.08395   0.00000   0.08393   3.02250
   D55       -0.32837   0.00022   0.03866   0.00000   0.03857  -0.28980
   D56        1.01988  -0.00037   0.08982   0.00000   0.09005   1.10993
   D57       -1.24483   0.00048   0.09356   0.00000   0.09352  -1.15131
   D58        1.77142  -0.00007   0.04826   0.00000   0.04816   1.81958
   D59        3.11967  -0.00066   0.09943   0.00000   0.09964  -3.06388
   D60        0.04750   0.00036   0.01709   0.00000   0.01698   0.06448
   D61       -3.12121   0.00009   0.01288   0.00000   0.01279  -3.10842
   D62        0.16247  -0.00033  -0.03131   0.00000  -0.03123   0.13125
   D63       -2.54189   0.00062   0.05658   0.00000   0.05650  -2.48539
   D64        1.78985   0.00019   0.02054   0.00000   0.02054   1.81039
   D65       -1.32439   0.00047   0.02482   0.00000   0.02480  -1.29959
   D66       -0.31903  -0.00028   0.01505   0.00000   0.01500  -0.30403
   D67        2.84991   0.00000   0.01933   0.00000   0.01927   2.86917
   D68       -2.40042  -0.00009   0.01733   0.00000   0.01733  -2.38309
   D69        0.76852   0.00019   0.02160   0.00000   0.02159   0.79011
   D70        3.09143   0.00008   0.00286   0.00000   0.00286   3.09428
   D71       -0.07696  -0.00017  -0.00120   0.00000  -0.00120  -0.07816
         Item               Value     Threshold  Converged?
 Maximum Force            0.004191     0.000450     NO 
 RMS     Force            0.000946     0.000300     NO 
 Maximum Displacement     0.512918     0.001800     NO 
 RMS     Displacement     0.120275     0.001200     NO 
 Predicted change in Energy=-1.039425D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 19:33:12 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.898400    2.018686    0.774048
      2          6           0       -2.755737    0.516596    0.528624
      3          1           0       -1.984956    2.554877    0.543933
      4          1           0       -3.146393    2.185312    1.817214
      5          1           0       -3.697905    2.437905    0.173545
      6          7           0       -1.670248   -0.061382    1.338297
      7          1           0       -1.928356   -0.989363    1.645711
      8          1           0       -1.547895    0.482045    2.181048
      9          6           0       -2.458875    0.244103   -0.935230
     10          1           0       -3.696975    0.036024    0.781976
     11          8           0       -3.435933    0.388304   -1.800384
     12          1           0       -4.284991    0.584730   -1.398294
     13          8           0       -1.356261   -0.062391   -1.329731
     14          1           0        3.202376    0.120416    1.773707
     15          6           0        3.438728    1.035765    1.240717
     16          7           0        1.065174    1.346296    0.601453
     17          1           0        3.394495    1.870533    1.932231
     18          1           0        1.068701    1.622271    1.572577
     19          8           0        1.637601   -0.720368   -0.917773
     20          6           0        2.448321    1.276946    0.101937
     21          1           0        4.454377    0.967773    0.867934
     22          6           0        2.505671    0.135403   -0.887624
     23          1           0        0.562841    2.070596    0.108299
     24          8           0        3.514674    0.035918   -1.704090
     25          1           0        2.709667    2.195323   -0.414629
     26          1           0        4.132919    0.768499   -1.647625
     27         29           0        0.079767   -0.470723    0.330271
     28         17           0       -0.103593   -2.702581    0.797296
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528679   0.000000
     3  H    1.083897   2.179203   0.000000
     4  H    1.085108   2.144223   1.762600   0.000000
     5  H    1.084230   2.169144   1.756434   1.752032   0.000000
     6  N    2.480609   1.472384   2.752247   2.730568   3.422641
     7  H    3.278588   2.049477   3.711974   3.404642   4.128527
     8  H    2.482898   2.047091   2.677276   2.364041   3.532421
     9  C    2.502790   1.518304   2.784277   3.437575   2.752698
    10  H    2.137460   1.086769   3.054881   2.448326   2.477745
    11  O    3.094315   2.429692   3.506450   4.049702   2.857601
    12  H    2.949226   2.460949   3.597761   3.767992   2.499921
    13  O    3.336909   2.397340   3.279629   4.261456   3.740937
    14  H    6.467010   6.099696   5.860662   6.676268   7.452862
    15  C    6.429861   6.256836   5.675347   6.709517   7.350944
    16  N    4.023906   3.910634   3.281352   4.463106   4.905266
    17  H    6.400302   6.452024   5.597696   6.549468   7.329190
    18  H    4.066041   4.115663   3.354503   4.259563   5.034191
    19  O    5.562372   4.787855   5.097719   6.229745   6.295497
    20  C    5.439609   5.276591   4.634913   5.921835   6.255322
    21  H    7.428093   7.232180   6.639947   7.755980   8.312831
    22  C    5.959186   5.462003   5.298013   6.592731   6.701638
    23  H    3.525068   3.688434   2.629748   4.085580   4.277047
    24  O    7.155422   6.673388   6.453270   7.835131   7.830476
    25  H    5.735379   5.794694   4.804956   6.266949   6.439081
    26  H    7.541016   7.228629   6.739619   8.185404   8.211296
    27  Cu   3.906863   3.009024   3.669195   4.435496   4.770271
    28  Cl   5.486516   4.179612   5.589686   5.847253   6.303391
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011075   0.000000
     8  H    1.010204   1.611328   0.000000
     9  C    2.425732   2.909320   3.255409   0.000000
    10  H    2.103950   2.219340   2.602861   2.127202   0.000000
    11  O    3.629211   4.005786   4.407411   1.312984   2.619319
    12  H    3.839696   4.159021   4.507097   1.914459   2.323880
    13  O    2.686440   3.168568   3.557907   1.210507   3.154035
    14  H    4.895416   5.250943   4.781399   6.277213   6.970775
    15  C    5.226364   5.750717   5.104629   6.335866   7.219985
    16  N    3.163388   3.937892   3.173354   3.999393   4.942415
    17  H    5.453134   6.049284   5.139750   6.717853   7.414679
    18  H    3.223572   3.975969   2.918377   4.542272   5.084575
    19  O    4.057829   4.399984   4.603898   4.208518   5.649689
    20  C    4.503589   5.164755   4.574310   5.120845   6.306109
    21  H    6.228277   6.721205   6.163397   7.181097   8.204882
    22  C    4.736216   5.229099   5.095911   4.965964   6.424194
    23  H    3.323388   4.234742   3.357825   3.681820   4.768580
    24  O    6.012404   6.472939   6.397103   6.026423   7.628133
    25  H    5.229638   5.991534   5.272541   5.549064   6.865821
    26  H    6.578843   7.118651   6.856562   6.650883   8.230840
    27  Cu   2.060637   2.455998   2.642428   2.925264   3.837266
    28  Cl   3.118176   2.642856   3.760668   4.151138   4.518029
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959770   0.000000
    13  O    2.179374   3.000154   0.000000
    14  H    7.544072   8.144804   5.517782   0.000000
    15  C    7.545095   8.174573   5.550232   1.085266   0.000000
    16  N    5.191005   5.762225   3.402532   2.728478   2.477669
    17  H    7.923645   8.468777   6.078345   1.767752   1.084890
    18  H    5.761186   6.210039   4.140281   2.616981   2.463970
    19  O    5.267722   6.083689   3.092872   3.224826   3.314686
    20  C    6.247635   6.933062   4.279994   2.168173   1.528363
    21  H    8.349412   9.036540   6.297181   1.762369   1.084036
    22  C    6.016622   6.824644   3.892185   2.751055   2.492205
    23  H    4.739553   5.289527   3.209442   3.680208   3.259443
    24  O    6.960200   7.824927   4.886289   3.492812   3.110844
    25  H    6.553932   7.244780   4.739879   3.055620   2.148552
    26  H    7.579933   8.423606   5.560803   3.604363   2.982592
    27  Cu   4.199734   4.811759   2.232604   3.490507   3.792234
    28  Cl   5.235074   5.754226   3.614419   4.455572   5.169129
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.733410   0.000000
    18  H    1.009582   2.366496   0.000000
    19  O    2.628083   4.233435   3.466043   0.000000
    20  C    1.472217   2.144194   2.045821   2.384605   0.000000
    21  H    3.420671   1.752442   3.519615   3.738020   2.169470
    22  C    2.399718   3.428158   3.213760   1.219343   1.511834
    23  H    1.010025   3.374169   1.612762   3.161869   2.045717
    24  O    3.610079   4.074688   4.385869   2.171098   2.437004
    25  H    2.111309   2.466218   2.640103   3.147019   1.085614
    26  H    3.847501   3.817737   4.526374   2.996000   2.481402
    27  Cu   2.084736   4.362933   2.627155   2.011662   2.952378
    28  Cl   4.218741   5.868396   4.547492   3.146806   4.778328
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.751777   0.000000
    23  H    4.115497   2.917435   0.000000
    24  O    2.892525   1.301768   4.017211   0.000000
    25  H    2.489148   2.123349   2.213114   2.640790   0.000000
    26  H    2.543832   1.904297   4.186190   0.960254   2.362573
    27  Cu   4.636331   2.781307   2.596331   4.024165   3.818253
    28  Cl   5.852485   4.207299   4.868477   5.181522   5.776907
                   26         27         28
    26  H    0.000000
    27  Cu   4.677156   0.000000
    28  Cl   5.997838   2.287558   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.90D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.942416   -1.904695   -0.940144
      2          6           0       -2.769622   -0.443367   -0.525990
      3          1           0       -2.037903   -2.480209   -0.780533
      4          1           0       -3.200156   -1.946404   -1.993372
      5          1           0       -3.745927   -2.375219   -0.384687
      6          7           0       -1.678489    0.203564   -1.273535
      7          1           0       -1.920829    1.165151   -1.470750
      8          1           0       -1.571861   -0.242064   -2.173845
      9          6           0       -2.458334   -0.345498    0.956835
     10          1           0       -3.703130    0.080064   -0.714802
     11          8           0       -3.432445   -0.569887    1.808118
     12          1           0       -4.287626   -0.703568    1.393445
     13          8           0       -1.347601   -0.106232    1.374388
     14          1           0        3.186926   -0.015853   -1.768192
     15          6           0        3.409187   -0.990291   -1.345259
     16          7           0        1.034259   -1.328659   -0.725525
     17          1           0        3.344677   -1.739566   -2.127187
     18          1           0        1.026363   -1.491795   -1.721809
     19          8           0        1.655570    0.539969    1.014884
     20          6           0        2.421620   -1.342054   -0.233112
     21          1           0        4.428294   -0.983858   -0.975781
     22          6           0        2.506979   -0.322388    0.879828
     23          1           0        0.521368   -2.095342   -0.314076
     24          8           0        3.522859   -0.335289    1.693721
     25          1           0        2.668708   -2.318077    0.172948
     26          1           0        4.126672   -1.067731    1.548713
     27         29           0        0.085369    0.463053   -0.240242
     28         17           0       -0.058425    2.736639   -0.447734
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7240642      0.3433469      0.3097615
 Leave Link  202 at Wed Jul 21 19:33:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.8312712762 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    293.801 Ang**2
 GePol: Cavity volume                                =    305.559 Ang**3
 Leave Link  301 at Wed Jul 21 19:33:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.55D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.75D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 19:33:13 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 19:33:14 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999965   -0.006206   -0.004854    0.002898 Ang=  -0.96 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999730    0.019016    0.011621   -0.006516 Ang=   2.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.94D-01
 Max alpha theta=  4.368 degrees.
 Max  beta theta=  5.561 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed Jul 21 19:33:16 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2155.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   1875    499.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2155.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.61D-12 for    756    707.
 E= -2747.58481802765    
 DIIS: error= 2.12D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58481802765     IErMin= 1 ErrMin= 2.12D-03
 ErrMax= 2.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-03 BMatP= 4.40D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.750 Goal=   None    Shift=    0.000
 Gap=   228.526 Goal=   None    Shift=    0.000
 GapD=  102.750 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.61D-03 MaxDP=2.38D-01              OVMax= 3.27D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.18D-03    CP:  1.01D+00
 E= -2747.58494042794     Delta-E=       -0.000122400288 Rises=F Damp=F
 DIIS: error= 8.15D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58494042794     IErMin= 2 ErrMin= 8.15D-05
 ErrMax= 8.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 4.40D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.641D-02 0.994D+00
 Coeff:      0.641D-02 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=3.05D-02 DE=-1.22D-04 OVMax= 9.44D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.37D-04    CP:  1.01D+00  1.07D+00
 E= -2747.58493886873     Delta-E=        0.000001559210 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58494042794     IErMin= 2 ErrMin= 8.15D-05
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 3.21D-05
 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01
 Coeff-Com: -0.248D-02 0.598D+00 0.404D+00
 Coeff-En:   0.000D+00 0.566D+00 0.434D+00
 Coeff:     -0.113D-02 0.581D+00 0.420D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.88D-02 DE= 1.56D-06 OVMax= 4.72D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.73D-05    CP:  1.01D+00  1.09D+00  4.27D-01
 E= -2747.58494586805     Delta-E=       -0.000006999326 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58494586805     IErMin= 4 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 3.21D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-02 0.167D+00 0.166D+00 0.669D+00
 Coeff:     -0.123D-02 0.167D+00 0.166D+00 0.669D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=2.83D-03 DE=-7.00D-06 OVMax= 7.32D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.53D-06    CP:  1.02D+00  1.09D+00  4.73D-01  8.90D-01
 E= -2747.58494599441     Delta-E=       -0.000000126356 Rises=F Damp=F
 DIIS: error= 3.03D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58494599441     IErMin= 5 ErrMin= 3.03D-06
 ErrMax= 3.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.473D-01-0.119D-01 0.269D+00 0.791D+00
 Coeff:      0.101D-04-0.473D-01-0.119D-01 0.269D+00 0.791D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.52D-06 MaxDP=9.21D-04 DE=-1.26D-07 OVMax= 4.20D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.56D-06    CP:  1.02D+00  1.09D+00  4.67D-01  9.90D-01  9.28D-01
 E= -2747.58494602363     Delta-E=       -0.000000029218 Rises=F Damp=F
 DIIS: error= 1.73D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58494602363     IErMin= 6 ErrMin= 1.73D-06
 ErrMax= 1.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-04-0.279D-01-0.134D-01 0.755D-01 0.324D+00 0.642D+00
 Coeff:      0.658D-04-0.279D-01-0.134D-01 0.755D-01 0.324D+00 0.642D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.73D-04 DE=-2.92D-08 OVMax= 2.63D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.52D-07    CP:  1.02D+00  1.09D+00  4.70D-01  1.01D+00  9.41D-01
                    CP:  1.10D+00
 E= -2747.58494602865     Delta-E=       -0.000000005018 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58494602865     IErMin= 7 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 1.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.552D-05 0.460D-02 0.143D-04-0.316D-01-0.910D-01 0.790D-01
 Coeff-Com:  0.104D+01
 Coeff:      0.552D-05 0.460D-02 0.143D-04-0.316D-01-0.910D-01 0.790D-01
 Coeff:      0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.76D-04 DE=-5.02D-09 OVMax= 4.11D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.66D-07    CP:  1.02D+00  1.09D+00  4.68D-01  1.01D+00  9.41D-01
                    CP:  1.34D+00  1.52D+00
 E= -2747.58494603316     Delta-E=       -0.000000004512 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58494603316     IErMin= 8 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-09 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-04 0.988D-02 0.337D-02-0.325D-01-0.131D+00-0.160D+00
 Coeff-Com:  0.355D+00 0.956D+00
 Coeff:     -0.167D-04 0.988D-02 0.337D-02-0.325D-01-0.131D+00-0.160D+00
 Coeff:      0.355D+00 0.956D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=2.16D-04 DE=-4.51D-09 OVMax= 4.26D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.56D-07    CP:  1.02D+00  1.09D+00  4.66D-01  1.02D+00  9.46D-01
                    CP:  1.52D+00  1.90D+00  1.80D+00
 E= -2747.58494603719     Delta-E=       -0.000000004028 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58494603719     IErMin= 9 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-04-0.308D-02 0.728D-03 0.316D-01 0.778D-01-0.138D+00
 Coeff-Com: -0.120D+01 0.272D+00 0.196D+01
 Coeff:     -0.116D-04-0.308D-02 0.728D-03 0.316D-01 0.778D-01-0.138D+00
 Coeff:     -0.120D+01 0.272D+00 0.196D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.39D-06 MaxDP=4.41D-04 DE=-4.03D-09 OVMax= 1.07D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.83D-07    CP:  1.02D+00  1.09D+00  4.60D-01  1.02D+00  9.64D-01
                    CP:  1.82D+00  2.46D+00  3.00D+00  3.00D+00
 E= -2747.58494604469     Delta-E=       -0.000000007500 Rises=F Damp=F
 DIIS: error= 7.75D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58494604469     IErMin=10 ErrMin= 7.75D-07
 ErrMax= 7.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 1.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.962D-05-0.934D-02-0.131D-02 0.349D-01 0.142D+00 0.713D-01
 Coeff-Com: -0.751D+00-0.697D+00 0.756D+00 0.145D+01
 Coeff:      0.962D-05-0.934D-02-0.131D-02 0.349D-01 0.142D+00 0.713D-01
 Coeff:     -0.751D+00-0.697D+00 0.756D+00 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.66D-04 DE=-7.50D-09 OVMax= 1.17D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.66D-07    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.52D-01
                    CP:  2.04D+00  2.95D+00  3.00D+00  3.00D+00  2.90D+00
 E= -2747.58494604891     Delta-E=       -0.000000004222 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58494604891     IErMin=11 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 7.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.875D-05-0.285D-02-0.302D-03 0.139D-02 0.326D-01 0.695D-01
 Coeff-Com:  0.125D+00-0.339D+00-0.364D+00 0.488D+00 0.990D+00
 Coeff:      0.875D-05-0.285D-02-0.302D-03 0.139D-02 0.326D-01 0.695D-01
 Coeff:      0.125D+00-0.339D+00-0.364D+00 0.488D+00 0.990D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.63D-07 MaxDP=9.51D-05 DE=-4.22D-09 OVMax= 4.62D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.29D-07    CP:  1.02D+00  1.09D+00  4.55D-01  1.04D+00  9.56D-01
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.36D+00
 E= -2747.58494604949     Delta-E=       -0.000000000588 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58494604949     IErMin=12 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.911D-06 0.220D-02 0.631D-03-0.108D-01-0.348D-01-0.116D-01
 Coeff-Com:  0.239D+00 0.131D+00-0.282D+00-0.331D+00 0.218D+00 0.108D+01
 Coeff:     -0.911D-06 0.220D-02 0.631D-03-0.108D-01-0.348D-01-0.116D-01
 Coeff:      0.239D+00 0.131D+00-0.282D+00-0.331D+00 0.218D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=3.31D-05 DE=-5.88D-10 OVMax= 1.89D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.92D-08    CP:  1.02D+00  1.09D+00  4.55D-01  1.04D+00  9.60D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.49D+00  1.42D+00
 E= -2747.58494604966     Delta-E=       -0.000000000170 Rises=F Damp=F
 DIIS: error= 7.20D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58494604966     IErMin=13 ErrMin= 7.20D-08
 ErrMax= 7.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 4.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-05 0.117D-02 0.300D-03-0.357D-02-0.160D-01-0.154D-01
 Coeff-Com:  0.550D-01 0.101D+00-0.249D-01-0.197D+00-0.107D+00 0.360D+00
 Coeff-Com:  0.847D+00
 Coeff:     -0.178D-05 0.117D-02 0.300D-03-0.357D-02-0.160D-01-0.154D-01
 Coeff:      0.550D-01 0.101D+00-0.249D-01-0.197D+00-0.107D+00 0.360D+00
 Coeff:      0.847D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=7.77D-08 MaxDP=1.25D-05 DE=-1.70D-10 OVMax= 5.20D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  1.02D+00  1.09D+00  4.55D-01  1.04D+00  9.59D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.52D+00  1.16D+00
 E= -2747.58494604961     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 5.67D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58494604966     IErMin=14 ErrMin= 5.67D-08
 ErrMax= 5.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-06-0.210D-03-0.669D-04 0.144D-02 0.377D-02-0.164D-02
 Coeff-Com: -0.391D-01-0.520D-02 0.554D-01 0.251D-01-0.672D-01-0.137D+00
 Coeff-Com:  0.186D+00 0.979D+00
 Coeff:     -0.171D-06-0.210D-03-0.669D-04 0.144D-02 0.377D-02-0.164D-02
 Coeff:     -0.391D-01-0.520D-02 0.554D-01 0.251D-01-0.672D-01-0.137D+00
 Coeff:      0.186D+00 0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.95D-08 MaxDP=7.75D-06 DE= 5.09D-11 OVMax= 2.55D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.59D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.54D+00  1.24D+00  1.51D+00
 E= -2747.58494604962     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58494604966     IErMin=15 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-12 BMatP= 4.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.854D-06-0.688D-03-0.192D-03 0.238D-02 0.966D-02 0.783D-02
 Coeff-Com: -0.413D-01-0.556D-01 0.304D-01 0.114D+00 0.353D-01-0.242D+00
 Coeff-Com: -0.382D+00 0.355D+00 0.117D+01
 Coeff:      0.854D-06-0.688D-03-0.192D-03 0.238D-02 0.966D-02 0.783D-02
 Coeff:     -0.413D-01-0.556D-01 0.304D-01 0.114D+00 0.353D-01-0.242D+00
 Coeff:     -0.382D+00 0.355D+00 0.117D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=5.11D-06 DE=-4.55D-12 OVMax= 2.97D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.20D-08    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.59D-01
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.55D+00  1.33D+00  1.78D+00  1.89D+00
 E= -2747.58494604964     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 3.94D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58494604966     IErMin=16 ErrMin= 3.94D-08
 ErrMax= 3.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 3.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-06-0.705D-04-0.191D-04-0.384D-03 0.145D-03 0.419D-02
 Coeff-Com:  0.176D-01-0.148D-01-0.365D-01 0.199D-01 0.731D-01 0.367D-01
 Coeff-Com: -0.321D+00-0.781D+00 0.368D+00 0.163D+01
 Coeff:      0.478D-06-0.705D-04-0.191D-04-0.384D-03 0.145D-03 0.419D-02
 Coeff:      0.176D-01-0.148D-01-0.365D-01 0.199D-01 0.731D-01 0.367D-01
 Coeff:     -0.321D+00-0.781D+00 0.368D+00 0.163D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.61D-08 MaxDP=2.78D-06 DE=-2.09D-11 OVMax= 4.65D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.60D-01
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.56D+00  1.41D+00  1.91D+00  2.91D+00
                    CP:  2.43D+00
 E= -2747.58494604967     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.48D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58494604967     IErMin=17 ErrMin= 2.48D-08
 ErrMax= 2.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-13 BMatP= 2.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.682D-06 0.653D-03 0.184D-03-0.251D-02-0.946D-02-0.544D-02
 Coeff-Com:  0.487D-01 0.483D-01-0.468D-01-0.101D+00-0.881D-02 0.245D+00
 Coeff-Com:  0.233D+00-0.571D+00-0.102D+01 0.650D+00 0.154D+01
 Coeff:     -0.682D-06 0.653D-03 0.184D-03-0.251D-02-0.946D-02-0.544D-02
 Coeff:      0.487D-01 0.483D-01-0.468D-01-0.101D+00-0.881D-02 0.245D+00
 Coeff:      0.233D+00-0.571D+00-0.102D+01 0.650D+00 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=3.77D-06 DE=-3.18D-11 OVMax= 5.20D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.59D-01
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.56D+00  1.43D+00  1.93D+00  3.00D+00
                    CP:  3.00D+00  2.75D+00
 E= -2747.58494604971     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 6.44D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58494604971     IErMin=18 ErrMin= 6.44D-09
 ErrMax= 6.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 9.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.493D-07-0.438D-04-0.192D-04 0.358D-03 0.809D-03-0.312D-03
 Coeff-Com: -0.953D-02-0.910D-03 0.135D-01 0.515D-02-0.181D-01-0.277D-01
 Coeff-Com:  0.580D-01 0.241D+00-0.303D-01-0.444D+00-0.100D+00 0.131D+01
 Coeff:     -0.493D-07-0.438D-04-0.192D-04 0.358D-03 0.809D-03-0.312D-03
 Coeff:     -0.953D-02-0.910D-03 0.135D-01 0.515D-02-0.181D-01-0.277D-01
 Coeff:      0.580D-01 0.241D+00-0.303D-01-0.444D+00-0.100D+00 0.131D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=2.02D-06 DE=-3.55D-11 OVMax= 1.54D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.85D-09    CP:  1.02D+00  1.09D+00  4.56D-01  1.04D+00  9.59D-01
                    CP:  2.11D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.56D+00  1.43D+00  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.36D+00
 E= -2747.58494604974     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.69D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58494604974     IErMin=19 ErrMin= 2.69D-09
 ErrMax= 2.69D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-07-0.982D-04-0.268D-04 0.413D-03 0.147D-02 0.597D-03
 Coeff-Com: -0.887D-02-0.648D-02 0.982D-02 0.143D-01-0.357D-02-0.397D-01
 Coeff-Com: -0.176D-01 0.133D+00 0.133D+00-0.192D+00-0.236D+00 0.316D+00
 Coeff-Com:  0.895D+00
 Coeff:      0.781D-07-0.982D-04-0.268D-04 0.413D-03 0.147D-02 0.597D-03
 Coeff:     -0.887D-02-0.648D-02 0.982D-02 0.143D-01-0.357D-02-0.397D-01
 Coeff:     -0.176D-01 0.133D+00 0.133D+00-0.192D+00-0.236D+00 0.316D+00
 Coeff:      0.895D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.59D-09 MaxDP=5.59D-07 DE=-3.18D-11 OVMax= 2.25D-07

 Error on total polarization charges =  0.01449
 SCF Done:  E(UBHandHLYP) =  -2747.58494605     A.U. after   19 cycles
            NFock= 19  Conv=0.36D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142167863D+03 PE=-9.650791697185D+03 EE= 2.592233311995D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 19:36:09 2021, MaxMem=  4294967296 cpu:      2735.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11779351D+03


 **** Warning!!: The largest beta MO coefficient is  0.11882357D+03

 Leave Link  801 at Wed Jul 21 19:36:09 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 19:36:10 2021, MaxMem=  4294967296 cpu:        14.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 19:36:10 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 19:40:42 2021, MaxMem=  4294967296 cpu:      4301.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.11D+00 5.16D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.84D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-03 6.94D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-05 7.41D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.77D-07 4.29D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-09 4.93D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.52D-11 4.23D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.41D-13 3.11D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.82D-15 5.62D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 19:58:40 2021, MaxMem=  4294967296 cpu:     17238.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed Jul 21 19:58:51 2021, MaxMem=  4294967296 cpu:       154.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 19:58:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 20:02:28 2021, MaxMem=  4294967296 cpu:      3473.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.44016451D-01-6.37449852D+00-2.92412624D+00
 Polarizability= 1.71181813D+02-2.54364732D+00 1.54329197D+02
                 3.93351161D+00 2.39173516D+00 1.40092007D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000786121   -0.000192816    0.000421517
      2        6          -0.000076045    0.000179402    0.000110000
      3        1           0.000777149   -0.000047276   -0.000455975
      4        1          -0.000112313    0.000018455   -0.000178860
      5        1          -0.000042050   -0.000032437   -0.000024713
      6        7           0.000024090    0.000026368    0.000412401
      7        1          -0.000240036    0.000005759    0.000266216
      8        1           0.000575316    0.000208335   -0.000259876
      9        6          -0.000107873    0.000735871   -0.000073213
     10        1           0.000265039   -0.000506653   -0.000193884
     11        8          -0.000032182   -0.000073816   -0.000030671
     12        1           0.000156924   -0.000075585    0.000012669
     13        8          -0.000737142   -0.000162959   -0.000531834
     14        1          -0.000087506   -0.000080797    0.000251841
     15        6          -0.000079909    0.000035859   -0.000113527
     16        7           0.001111831    0.000215183    0.000261598
     17        1          -0.000018210   -0.000033275   -0.000087940
     18        1          -0.000454794    0.000286828    0.000144432
     19        8          -0.000062746   -0.000265304   -0.000089120
     20        6          -0.000330850   -0.000235139    0.000139859
     21        1          -0.000008393   -0.000139278   -0.000159455
     22        6          -0.000291054   -0.000169787    0.000204568
     23        1           0.000020893   -0.000111450   -0.000102249
     24        8           0.000066888   -0.000048964   -0.000055948
     25        1          -0.000012914    0.000718688   -0.000066496
     26        1           0.000217864   -0.000080107    0.000048552
     27       29          -0.000129444   -0.000082014    0.000507934
     28       17           0.000393588   -0.000093089   -0.000357829
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001111831 RMS     0.000303153
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 20:02:28 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002174825 RMS     0.000401976
 Search for a local minimum.
 Step number   8 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .40198D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  1  0 -1  0
     Eigenvalues ---   -0.00253   0.00081   0.00206   0.00283   0.00393
     Eigenvalues ---    0.00493   0.00848   0.01263   0.01286   0.01397
     Eigenvalues ---    0.01460   0.01841   0.02171   0.03289   0.03592
     Eigenvalues ---    0.03687   0.03963   0.04135   0.04516   0.04573
     Eigenvalues ---    0.04667   0.04769   0.04813   0.04859   0.04956
     Eigenvalues ---    0.05328   0.05451   0.05675   0.05866   0.05906
     Eigenvalues ---    0.06141   0.06975   0.07356   0.08459   0.09293
     Eigenvalues ---    0.10208   0.11351   0.12854   0.13091   0.13278
     Eigenvalues ---    0.14043   0.14964   0.15700   0.16610   0.16796
     Eigenvalues ---    0.16967   0.17537   0.17955   0.20725   0.22601
     Eigenvalues ---    0.24699   0.24796   0.26191   0.29105   0.30612
     Eigenvalues ---    0.30907   0.33322   0.33984   0.36119   0.36219
     Eigenvalues ---    0.36418   0.36428   0.36546   0.36727   0.37032
     Eigenvalues ---    0.37149   0.37843   0.47170   0.47723   0.47848
     Eigenvalues ---    0.47972   0.50061   0.51566   0.55653   0.55902
     Eigenvalues ---    0.82942   0.84444   0.92148
 Eigenvalue     1 is  -2.53D-03 should be greater than     0.000000 Eigenvector:
                          D48       D45       D50       D42       D54
   1                    0.27096   0.24710   0.24397   0.23720  -0.23451
                          D47       D57       D49       D44       D55
   1                    0.22012  -0.21346   0.21283   0.21021  -0.19283
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.66825416D-03 EMin=-2.52500333D-03
 I=     1 Eig=   -2.53D-03 Dot1=  3.59D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  3.59D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.03D-04.
 Quintic linear search produced a step of  0.03704.
 Iteration  1 RMS(Cart)=  0.12439415 RMS(Int)=  0.00509356
 Iteration  2 RMS(Cart)=  0.00924911 RMS(Int)=  0.00052580
 Iteration  3 RMS(Cart)=  0.00002532 RMS(Int)=  0.00052550
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00052550
 ITry= 1 IFail=0 DXMaxC= 5.52D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88879  -0.00027  -0.00006  -0.00119  -0.00125   2.88754
    R2        2.04827   0.00073   0.00010   0.00035   0.00045   2.04871
    R3        2.05056  -0.00014  -0.00003   0.00001  -0.00003   2.05053
    R4        2.04890   0.00003   0.00000  -0.00012  -0.00013   2.04877
    R5        2.78240   0.00098   0.00001  -0.00207  -0.00206   2.78034
    R6        2.86918   0.00039  -0.00006   0.00066   0.00061   2.86978
    R7        2.05370  -0.00005   0.00003   0.00016   0.00019   2.05388
    R8        1.91065   0.00014   0.00001  -0.00022  -0.00020   1.91045
    R9        1.90901  -0.00004   0.00002  -0.00009  -0.00007   1.90894
   R10        3.89404   0.00005  -0.00103  -0.00444  -0.00547   3.88857
   R11        2.48118  -0.00009   0.00004  -0.00056  -0.00052   2.48066
   R12        2.28753  -0.00046  -0.00006   0.00052   0.00046   2.28799
   R13        1.81370  -0.00015   0.00000  -0.00020  -0.00019   1.81351
   R14        2.05086   0.00022   0.00000   0.00366   0.00366   2.05452
   R15        2.05014  -0.00009  -0.00002  -0.00033  -0.00035   2.04980
   R16        2.88819  -0.00016  -0.00002   0.00025   0.00023   2.88842
   R17        2.04853   0.00006   0.00001  -0.00060  -0.00059   2.04794
   R18        1.90783   0.00022   0.00004  -0.00031  -0.00027   1.90756
   R19        2.78209  -0.00032   0.00002  -0.00461  -0.00516   2.77693
   R20        1.90867  -0.00005   0.00000   0.00124   0.00124   1.90991
   R21        3.93958   0.00038   0.00091  -0.01065  -0.01043   3.92915
   R22        2.30422  -0.00005  -0.00003   0.00043   0.00117   2.30539
   R23        3.80149  -0.00024  -0.00044  -0.00233  -0.00229   3.79920
   R24        2.85695   0.00031   0.00002  -0.00050  -0.00022   2.85673
   R25        2.05151   0.00063   0.00004   0.00002   0.00006   2.05157
   R26        2.45999   0.00024   0.00003  -0.00125  -0.00122   2.45877
   R27        1.81462   0.00009   0.00000   0.00078   0.00077   1.81539
   R28        4.32286  -0.00001   0.00053   0.00918   0.00971   4.33257
    A1        1.95341  -0.00072  -0.00045  -0.00425  -0.00471   1.94871
    A2        1.90345   0.00022   0.00028   0.00026   0.00055   1.90400
    A3        1.93888   0.00003  -0.00003   0.00068   0.00065   1.93953
    A4        1.89730   0.00032   0.00017   0.00136   0.00153   1.89883
    A5        1.88870   0.00025  -0.00005   0.00134   0.00128   1.88998
    A6        1.88026  -0.00006   0.00011   0.00081   0.00092   1.88118
    A7        1.94576  -0.00044  -0.00006  -0.00430  -0.00437   1.94139
    A8        1.92771  -0.00093  -0.00042  -0.00243  -0.00287   1.92485
    A9        1.89258   0.00068   0.00051   0.00366   0.00418   1.89676
   A10        1.89187   0.00174   0.00008  -0.00050  -0.00044   1.89144
   A11        1.91423  -0.00058  -0.00010   0.00170   0.00161   1.91585
   A12        1.89098  -0.00049  -0.00002   0.00206   0.00205   1.89303
   A13        1.91695  -0.00080  -0.00009   0.00293   0.00285   1.91980
   A14        1.91440  -0.00025  -0.00002   0.00106   0.00101   1.91541
   A15        2.02092   0.00217  -0.00053  -0.00637  -0.00692   2.01400
   A16        1.84523   0.00029  -0.00007   0.00067   0.00060   1.84583
   A17        1.75505  -0.00021   0.00104   0.00538   0.00644   1.76149
   A18        1.99555  -0.00137  -0.00019  -0.00234  -0.00256   1.99299
   A19        2.06018  -0.00047  -0.00007   0.00138   0.00131   2.06149
   A20        2.13856   0.00112   0.00004  -0.00038  -0.00034   2.13822
   A21        2.08391  -0.00064   0.00003  -0.00098  -0.00095   2.08296
   A22        1.98749  -0.00014  -0.00001   0.00114   0.00113   1.98862
   A23        1.90399  -0.00006   0.00003  -0.00035  -0.00038   1.90361
   A24        1.93681   0.00012  -0.00001  -0.01856  -0.01858   1.91823
   A25        1.89656   0.00003   0.00002   0.00569   0.00572   1.90228
   A26        1.90402  -0.00004  -0.00001   0.00251   0.00246   1.90647
   A27        1.88142   0.00013  -0.00002   0.00502   0.00496   1.88638
   A28        1.93993  -0.00018  -0.00001   0.00628   0.00626   1.94619
   A29        1.91343   0.00026   0.00016  -0.00706  -0.00597   1.90746
   A30        1.84977  -0.00012  -0.00023   0.00091   0.00009   1.84986
   A31        1.94446   0.00002  -0.00052   0.00402   0.00439   1.94884
   A32        1.91280   0.00015  -0.00004   0.01556   0.01668   1.92947
   A33        1.93787  -0.00035   0.00005  -0.02994  -0.03332   1.90455
   A34        1.90331   0.00006   0.00057   0.01864   0.02003   1.92335
   A35        2.03630  -0.00031   0.00025  -0.01464  -0.01617   2.02013
   A36        1.94275  -0.00006   0.00014  -0.02473  -0.02411   1.91865
   A37        1.92193  -0.00029  -0.00008  -0.01553  -0.01561   1.90632
   A38        1.90925   0.00011  -0.00003   0.01969   0.01944   1.92869
   A39        1.86846   0.00021   0.00013  -0.00228  -0.00414   1.86432
   A40        1.92599  -0.00009  -0.00011   0.01156   0.01185   1.93784
   A41        1.89460   0.00012  -0.00006   0.01146   0.01208   1.90668
   A42        2.11661   0.00018   0.00014  -0.00721  -0.00855   2.10806
   A43        2.07449  -0.00017  -0.00011   0.00287   0.00346   2.07795
   A44        2.09167  -0.00001  -0.00003   0.00400   0.00467   2.09633
   A45        1.98652   0.00021   0.00009  -0.00004   0.00005   1.98657
   A46        1.73620  -0.00048  -0.00011  -0.00882  -0.00862   1.72758
   A47        1.59667   0.00053   0.00116  -0.00370  -0.00365   1.59302
   A48        1.39268   0.00030   0.00004   0.00287   0.00135   1.39402
   A49        2.60939  -0.00027  -0.00312  -0.02435  -0.02774   2.58165
   A50        1.63850  -0.00045   0.00004   0.00081   0.00231   1.64082
   A51        3.12888  -0.00018  -0.00007  -0.00594  -0.00728   3.12160
   A52        3.31230  -0.00023   0.00168  -0.02501  -0.02349   3.28881
    D1        1.02637   0.00070   0.00049  -0.00399  -0.00350   1.02287
    D2       -1.07813  -0.00058   0.00072   0.00115   0.00186  -1.07627
    D3        3.13544   0.00015   0.00067  -0.00215  -0.00149   3.13395
    D4       -1.07362   0.00062   0.00038  -0.00317  -0.00279  -1.07640
    D5        3.10507  -0.00066   0.00060   0.00197   0.00257   3.10764
    D6        1.03545   0.00007   0.00056  -0.00133  -0.00077   1.03468
    D7        3.13973   0.00054   0.00009  -0.00475  -0.00465   3.13508
    D8        1.03523  -0.00074   0.00031   0.00040   0.00071   1.03594
    D9       -1.03439  -0.00001   0.00027  -0.00291  -0.00264  -1.03703
   D10        2.50709  -0.00004   0.00258   0.01093   0.01351   2.52060
   D11        0.48623   0.00021   0.00274   0.00783   0.01057   0.49680
   D12       -1.80403   0.00045   0.00352   0.01590   0.01941  -1.78462
   D13       -1.65071  -0.00031   0.00207   0.00482   0.00690  -1.64382
   D14        2.61162  -0.00007   0.00223   0.00173   0.00396   2.61557
   D15        0.32135   0.00018   0.00301   0.00980   0.01280   0.33415
   D16        0.41073  -0.00022   0.00204   0.00798   0.01003   0.42076
   D17       -1.61012   0.00002   0.00220   0.00489   0.00709  -1.60304
   D18        2.38280   0.00027   0.00298   0.01295   0.01593   2.39873
   D19       -1.28163  -0.00003  -0.00064  -0.00771  -0.00835  -1.28999
   D20        1.82445   0.00013  -0.00066  -0.00693  -0.00760   1.81685
   D21        2.86514  -0.00004  -0.00035  -0.00052  -0.00087   2.86427
   D22       -0.31196   0.00012  -0.00037   0.00026  -0.00011  -0.31207
   D23        0.78896  -0.00005  -0.00027  -0.00343  -0.00370   0.78526
   D24       -2.38814   0.00011  -0.00029  -0.00265  -0.00295  -2.39109
   D25        1.57781   0.00058   0.00336   0.03720   0.04060   1.61842
   D26       -2.06244   0.00033   0.00042   0.00634   0.00674  -2.05569
   D27       -2.64148   0.00050   0.00368   0.04122   0.04493  -2.59655
   D28        0.00146   0.00025   0.00074   0.01036   0.01106   0.01252
   D29       -0.67348   0.00018   0.00410   0.04415   0.04828  -0.62521
   D30        1.96945  -0.00007   0.00117   0.01329   0.01442   1.98387
   D31       -0.08938   0.00007  -0.00006   0.00321   0.00314  -0.08624
   D32        3.08657  -0.00012  -0.00004   0.00244   0.00240   3.08897
   D33        1.01148  -0.00004  -0.00020  -0.05296  -0.05359   0.95789
   D34       -1.05790  -0.00007  -0.00040  -0.02456  -0.02443  -1.08233
   D35       -3.13869  -0.00012  -0.00026  -0.04131  -0.04162   3.10287
   D36       -1.08675  -0.00002  -0.00022  -0.04256  -0.04324  -1.12999
   D37        3.12706  -0.00005  -0.00043  -0.01416  -0.01408   3.11298
   D38        1.04627  -0.00009  -0.00029  -0.03091  -0.03127   1.01500
   D39        3.12417  -0.00004  -0.00019  -0.05413  -0.05479   3.06939
   D40        1.05479  -0.00008  -0.00039  -0.02573  -0.02563   1.02917
   D41       -1.02599  -0.00012  -0.00025  -0.04248  -0.04282  -1.06881
   D42        0.42902   0.00010  -0.00207   0.14232   0.14005   0.56908
   D43        2.53022  -0.00016  -0.00200   0.10744   0.10517   2.63538
   D44       -1.69429   0.00005  -0.00205   0.12613   0.12377  -1.57052
   D45        2.45244   0.00018  -0.00227   0.14826   0.14625   2.59868
   D46       -1.72956  -0.00008  -0.00220   0.11339   0.11136  -1.61819
   D47        0.32912   0.00014  -0.00226   0.13207   0.12997   0.45909
   D48       -1.72697   0.00012  -0.00155   0.16257   0.16045  -1.56652
   D49        0.37422  -0.00013  -0.00148   0.12770   0.12557   0.49978
   D50        2.43290   0.00008  -0.00153   0.14638   0.14417   2.57707
   D51        0.88438  -0.00027   0.00324  -0.11322  -0.10952   0.77486
   D52       -2.42792  -0.00004   0.00156  -0.08821  -0.08603  -2.51395
   D53       -1.02819  -0.00029   0.00347  -0.06993  -0.06671  -1.09490
   D54        3.02250  -0.00017   0.00311  -0.14070  -0.13713   2.88538
   D55       -0.28980   0.00006   0.00143  -0.11570  -0.11364  -0.40343
   D56        1.10993  -0.00019   0.00334  -0.09741  -0.09431   1.01562
   D57       -1.15131  -0.00017   0.00346  -0.12808  -0.12480  -1.27611
   D58        1.81958   0.00006   0.00178  -0.10307  -0.10131   1.71827
   D59       -3.06388  -0.00019   0.00369  -0.08479  -0.08199   3.13732
   D60        0.06448  -0.00008   0.00063  -0.02963  -0.02890   0.03558
   D61       -3.10842  -0.00020   0.00047  -0.04216  -0.04166   3.13311
   D62        0.13125   0.00001  -0.00116   0.08332   0.08224   0.21349
   D63       -2.48539   0.00023   0.00209   0.10914   0.11156  -2.37383
   D64        1.81039  -0.00008   0.00076  -0.11309  -0.11240   1.69798
   D65       -1.29959   0.00005   0.00092  -0.10041  -0.09949  -1.39908
   D66       -0.30403   0.00004   0.00056  -0.07269  -0.07233  -0.37636
   D67        2.86917   0.00016   0.00071  -0.06001  -0.05941   2.80976
   D68       -2.38309  -0.00004   0.00064  -0.09128  -0.09067  -2.47376
   D69        0.79011   0.00008   0.00080  -0.07860  -0.07775   0.71236
   D70        3.09428   0.00021   0.00011  -0.00311  -0.00290   3.09139
   D71       -0.07816   0.00010  -0.00004  -0.01566  -0.01581  -0.09397
         Item               Value     Threshold  Converged?
 Maximum Force            0.002175     0.000450     NO 
 RMS     Force            0.000402     0.000300     NO 
 Maximum Displacement     0.551858     0.001800     NO 
 RMS     Displacement     0.125814     0.001200     NO 
 Predicted change in Energy=-7.452176D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 20:02:28 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.891426    2.019166    0.751047
      2          6           0       -2.733014    0.511067    0.562944
      3          1           0       -1.998434    2.555700    0.450979
      4          1           0       -3.089396    2.227453    1.797399
      5          1           0       -3.726788    2.399331    0.173937
      6          7           0       -1.594455   -0.005928    1.338250
      7          1           0       -1.807380   -0.928925    1.691509
      8          1           0       -1.445893    0.572190    2.153201
      9          6           0       -2.502148    0.184590   -0.902093
     10          1           0       -3.648946    0.022138    0.884345
     11          8           0       -3.523416    0.267312   -1.722687
     12          1           0       -4.356928    0.461839   -1.288662
     13          8           0       -1.412437   -0.111403   -1.338944
     14          1           0        2.910345   -0.015355    1.752892
     15          6           0        3.319168    0.889535    1.310116
     16          7           0        1.068884    1.441599    0.498700
     17          1           0        3.301964    1.684234    2.048184
     18          1           0        1.020339    1.762044    1.454695
     19          8           0        1.645192   -0.616457   -1.026797
     20          6           0        2.477611    1.304646    0.103576
     21          1           0        4.351297    0.710956    1.032127
     22          6           0        2.534608    0.214229   -0.941904
     23          1           0        0.612111    2.151906   -0.056550
     24          8           0        3.563211    0.121872   -1.733342
     25          1           0        2.854294    2.229259   -0.322833
     26          1           0        4.195808    0.837798   -1.632612
     27         29           0        0.111586   -0.387692    0.252900
     28         17           0        0.013034   -2.615593    0.785061
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528019   0.000000
     3  H    1.084133   2.175470   0.000000
     4  H    1.085093   2.144031   1.763744   0.000000
     5  H    1.084163   2.168975   1.757388   1.752553   0.000000
     6  N    2.475469   1.471292   2.740873   2.726473   3.418733
     7  H    3.278852   2.050375   3.703786   3.408446   4.130913
     8  H    2.479787   2.046786   2.671549   2.359575   3.529648
     9  C    2.500017   1.518624   2.776094   3.435900   2.750029
    10  H    2.140030   1.086868   3.054658   2.451566   2.482294
    11  O    3.096411   2.430690   3.505297   4.052348   2.860777
    12  H    2.955229   2.463324   3.601819   3.774626   2.508016
    13  O    3.330885   2.397617   3.265065   4.256652   3.734810
    14  H    6.229247   5.791425   5.692224   6.405393   7.237081
    15  C    6.337200   6.109862   5.638361   6.564843   7.294922
    16  N    4.010152   3.914645   3.263730   4.426678   4.901141
    17  H    6.336626   6.324810   5.603993   6.419304   7.309413
    18  H    3.982856   4.055592   3.278769   4.150178   4.957993
    19  O    5.539688   4.792419   5.051971   6.203244   6.276536
    20  C    5.454936   5.290690   4.660559   5.891705   6.300624
    21  H    7.365287   7.102644   6.637763   7.632124   8.297141
    22  C    5.963701   5.486395   5.288769   6.571627   6.724943
    23  H    3.597861   3.777034   2.689903   4.140530   4.352055
    24  O    7.171768   6.713185   6.451873   7.820280   7.872014
    25  H    5.848988   5.912258   4.924868   6.310534   6.601996
    26  H    7.570096   7.275699   6.757305   8.171310   8.274632
    27  Cu   3.880618   2.999274   3.626979   4.412567   4.744138
    28  Cl   5.469738   4.167267   5.558766   5.839948   6.285634
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010967   0.000000
     8  H    1.010166   1.611576   0.000000
     9  C    2.424735   2.906784   3.255876   0.000000
    10  H    2.104222   2.224276   2.601153   2.129061   0.000000
    11  O    3.628344   4.004060   4.408124   1.312709   2.621542
    12  H    3.840668   4.161231   4.509182   1.914814   2.327345
    13  O    2.685446   3.163538   3.558580   1.210751   3.156394
    14  H    4.523853   4.805758   4.413872   6.031915   6.616652
    15  C    4.994631   5.452867   4.849465   6.267259   7.034791
    16  N    3.145402   3.913448   3.133265   4.036652   4.941813
    17  H    5.228344   5.749889   4.877481   6.681376   7.241011
    18  H    3.158550   3.910677   2.825945   4.522248   5.015456
    19  O    4.057278   4.405347   4.591304   4.225832   5.664642
    20  C    4.452387   5.086406   4.486796   5.202297   6.307863
    21  H    5.996632   6.407285   5.906223   7.140586   8.031202
    22  C    4.721942   5.205241   5.054918   5.037001   6.450460
    23  H    3.386834   4.289658   3.407914   3.779402   4.855698
    24  O    6.004375   6.455775   6.356030   6.122375   7.673164
    25  H    5.248488   5.980210   5.231466   5.762611   6.972862
    26  H    6.562396   7.085856   6.799391   6.769265   8.278922
    27  Cu   2.057742   2.458650   2.637850   2.914296   3.835138
    28  Cl   3.114545   2.642045   3.763274   4.124760   4.514153
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959667   0.000000
    13  O    2.178741   3.000194   0.000000
    14  H    7.317980   7.892530   5.315555   0.000000
    15  C    7.510393   8.115358   5.514298   1.087204   0.000000
    16  N    5.234761   5.796036   3.456256   2.662084   2.454985
    17  H    7.925462   8.443188   6.076391   1.768945   1.084706
    18  H    5.742446   6.175075   4.151219   2.611549   2.463085
    19  O    5.289595   6.103831   3.114741   3.112652   3.245207
    20  C    6.357957   7.025638   4.383895   2.156363   1.528487
    21  H    8.354455   9.015615   6.286405   1.767306   1.083724
    22  C    6.108363   6.904696   3.980307   2.730533   2.478541
    23  H    4.840484   5.391268   3.296345   3.640464   3.284740
    24  O    7.088127   7.939894   4.996703   3.549491   3.148253
    25  H    6.817918   7.487211   4.971537   3.057788   2.162751
    26  H    7.740800   8.567902   5.695581   3.720473   3.070964
    27  Cu   4.188700   4.802680   2.221025   3.197134   3.610761
    28  Cl   5.206382   5.733017   3.579711   4.011527   4.846868
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.728813   0.000000
    18  H    1.009440   2.358834   0.000000
    19  O    2.625807   4.182532   3.493638   0.000000
    20  C    1.469487   2.145960   2.039210   2.379348   0.000000
    21  H    3.404793   1.755204   3.518327   3.650232   2.173792
    22  C    2.393768   3.419119   3.229927   1.219962   1.511716
    23  H    1.010683   3.447308   1.613228   3.110059   2.055136
    24  O    3.597965   4.099898   4.395445   2.173276   2.439620
    25  H    2.117313   2.473698   2.596398   3.171055   1.085645
    26  H    3.832065   3.881194   4.524300   2.997918   2.486864
    27  Cu   2.079217   4.206475   2.625168   2.010449   2.912796
    28  Cl   4.202098   5.558872   4.541671   3.153302   4.680474
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.728350   0.000000
    23  H    4.152477   2.869571   0.000000
    24  O    2.935288   1.301125   3.954953   0.000000
    25  H    2.526297   2.132087   2.259265   2.633092   0.000000
    26  H    2.672283   1.904074   4.129617   0.960664   2.334811
    27  Cu   4.448524   2.767834   2.606883   4.014789   3.834364
    28  Cl   5.472430   4.165169   4.878139   5.141967   5.724751
                   26         27         28
    26  H    0.000000
    27  Cu   4.662387   0.000000
    28  Cl   5.938573   2.292695   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.80D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.951966   -1.897236   -0.886770
      2          6           0       -2.764302   -0.416794   -0.558267
      3          1           0       -2.065612   -2.474960   -0.650220
      4          1           0       -3.165004   -2.001588   -1.945615
      5          1           0       -3.787752   -2.316391   -0.337970
      6          7           0       -1.625063    0.152277   -1.295148
      7          1           0       -1.825096    1.108187   -1.556447
      8          1           0       -1.495818   -0.348076   -2.163122
      9          6           0       -2.511699   -0.235218    0.928152
     10          1           0       -3.674683    0.115968   -0.820286
     11          8           0       -3.525335   -0.378350    1.749894
     12          1           0       -4.366884   -0.516519    1.309820
     13          8           0       -1.412145   -0.000671    1.377471
     14          1           0        2.874410    0.124753   -1.763363
     15          6           0        3.271595   -0.824976   -1.413691
     16          7           0        1.020636   -1.413540   -0.630284
     17          1           0        3.232032   -1.545403   -2.223634
     18          1           0        0.955945   -1.640660   -1.611712
     19          8           0        1.650546    0.479890    1.076467
     20          6           0        2.435811   -1.338724   -0.241599
     21          1           0        4.309736   -0.691195   -1.132936
     22          6           0        2.523835   -0.353903    0.901932
     23          1           0        0.557153   -2.165629   -0.139341
     24          8           0        3.562461   -0.354755    1.685629
     25          1           0        2.800329   -2.305982    0.090310
     26          1           0        4.180891   -1.068463    1.509443
     27         29           0        0.099268    0.400013   -0.199880
     28         17           0        0.035219    2.669802   -0.516742
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7481926      0.3418961      0.3128183
 Leave Link  202 at Wed Jul 21 20:02:29 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1577.1683689595 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2180
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    293.867 Ang**2
 GePol: Cavity volume                                =    305.271 Ang**3
 Leave Link  301 at Wed Jul 21 20:02:29 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.91D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 20:02:30 2021, MaxMem=  4294967296 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 20:02:30 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999924    0.010267    0.001488    0.006618 Ang=   1.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04784707214    
 Leave Link  401 at Wed Jul 21 20:02:33 2021, MaxMem=  4294967296 cpu:        38.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14257200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.99D-15 for   2173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.02D-15 for   1745     48.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.99D-15 for   2173.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.04D-13 for   1741   1727.
 E= -2747.54957084491    
 DIIS: error= 1.97D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54957084491     IErMin= 1 ErrMin= 1.97D-02
 ErrMax= 1.97D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-01 BMatP= 6.06D-01
 IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.12D-02 MaxDP=1.55D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.29D-02    CP:  1.66D+00
 E= -2745.31083654186     Delta-E=        2.238734303050 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.54957084491     IErMin= 1 ErrMin= 1.97D-02
 ErrMax= 7.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D+01 BMatP= 6.06D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D+00 0.319D-01
 Coeff:      0.968D+00 0.319D-01
 Gap=    -0.129 Goal=   None    Shift=    0.000
 Gap=     0.443 Goal=   None    Shift=    0.000
 RMSDP=1.39D-01 MaxDP=2.26D+01 DE= 2.24D+00 OVMax= 5.69D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.87D-03    CP:  1.03D+00  4.60D-02
 E= -2747.57666810908     Delta-E=       -2.265831567217 Rises=F Damp=F
 DIIS: error= 5.20D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57666810908     IErMin= 3 ErrMin= 5.20D-03
 ErrMax= 5.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.01D-02 BMatP= 6.06D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-01 0.491D-01 0.935D+00
 Coeff:      0.154D-01 0.491D-01 0.935D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.02D-03 MaxDP=5.15D-01 DE=-2.27D+00 OVMax= 1.29D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.02D-03    CP:  1.03D+00  8.81D-02  9.74D-01
 E= -2747.58408774349     Delta-E=       -0.007419634409 Rises=F Damp=F
 DIIS: error= 5.45D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58408774349     IErMin= 4 ErrMin= 5.45D-04
 ErrMax= 5.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-03 BMatP= 7.01D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.379D-02 0.540D-02 0.148D+00 0.850D+00
 Coeff:     -0.379D-02 0.540D-02 0.148D+00 0.850D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=8.45D-04 MaxDP=1.12D-01 DE=-7.42D-03 OVMax= 6.69D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.79D-04    CP:  1.02D+00  9.13D-02  1.03D+00  1.06D+00
 E= -2747.58441429259     Delta-E=       -0.000326549100 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58441429259     IErMin= 5 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.29D-04 BMatP= 1.94D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-02-0.817D-03 0.274D-01 0.345D+00 0.631D+00
 Coeff:     -0.198D-02-0.817D-03 0.274D-01 0.345D+00 0.631D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=4.11D-02 DE=-3.27D-04 OVMax= 2.74D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.03D-04    CP:  1.03D+00  8.96D-02  1.01D+00  1.05D+00  8.58D-01
 E= -2747.58453939095     Delta-E=       -0.000125098362 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58453939095     IErMin= 6 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-04 BMatP= 6.29D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-03-0.666D-03 0.177D-01 0.531D-01 0.240D+00 0.691D+00
 Coeff:     -0.954D-03-0.666D-03 0.177D-01 0.531D-01 0.240D+00 0.691D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.08D-04 MaxDP=3.02D-02 DE=-1.25D-04 OVMax= 1.10D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.07D-05    CP:  1.03D+00  8.74D-02  1.01D+00  1.01D+00  8.02D-01
                    CP:  1.04D+00
 E= -2747.58456136073     Delta-E=       -0.000021969779 Rises=F Damp=F
 DIIS: error= 6.70D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58456136073     IErMin= 7 ErrMin= 6.70D-05
 ErrMax= 6.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D-05 BMatP= 1.13D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03-0.149D-03 0.683D-02-0.553D-01-0.503D-01 0.257D+00
 Coeff-Com:  0.842D+00
 Coeff:     -0.156D-03-0.149D-03 0.683D-02-0.553D-01-0.503D-01 0.257D+00
 Coeff:      0.842D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.57D-02 DE=-2.20D-05 OVMax= 1.13D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  1.03D+00  8.64D-02  1.01D+00  9.84D-01  7.86D-01
                    CP:  1.12D+00  1.40D+00
 E= -2747.58456914945     Delta-E=       -0.000007788722 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58456914945     IErMin= 8 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-06 BMatP= 1.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-04 0.776D-05-0.147D-02-0.105D-01-0.339D-01-0.631D-01
 Coeff-Com:  0.146D+00 0.963D+00
 Coeff:      0.611D-04 0.776D-05-0.147D-02-0.105D-01-0.339D-01-0.631D-01
 Coeff:      0.146D+00 0.963D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.62D-05 MaxDP=3.95D-03 DE=-7.79D-06 OVMax= 1.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  1.03D+00  8.62D-02  1.01D+00  9.82D-01  7.89D-01
                    CP:  1.14D+00  1.52D+00  1.26D+00
 E= -2747.58457233082     Delta-E=       -0.000003181368 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58457233082     IErMin= 9 ErrMin= 3.22D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-06 BMatP= 2.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-04 0.371D-04-0.683D-03 0.507D-02-0.356D-02-0.717D-01
 Coeff-Com: -0.108D+00 0.314D+00 0.865D+00
 Coeff:      0.478D-04 0.371D-04-0.683D-03 0.507D-02-0.356D-02-0.717D-01
 Coeff:     -0.108D+00 0.314D+00 0.865D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.29D-05 MaxDP=3.91D-03 DE=-3.18D-06 OVMax= 9.35D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.72D-06    CP:  1.03D+00  8.61D-02  1.01D+00  9.78D-01  7.88D-01
                    CP:  1.12D+00  1.61D+00  1.47D+00  1.55D+00
 E= -2747.58457445441     Delta-E=       -0.000002123591 Rises=F Damp=F
 DIIS: error= 2.86D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58457445441     IErMin=10 ErrMin= 2.86D-05
 ErrMax= 2.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.37D-07 BMatP= 1.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-04-0.994D-05 0.163D-02 0.473D-02 0.196D-01 0.357D-01
 Coeff-Com: -0.102D+00-0.617D+00 0.391D-01 0.162D+01
 Coeff:     -0.293D-04-0.994D-05 0.163D-02 0.473D-02 0.196D-01 0.357D-01
 Coeff:     -0.102D+00-0.617D+00 0.391D-01 0.162D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=4.62D-03 DE=-2.12D-06 OVMax= 1.83D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.65D-06    CP:  1.03D+00  8.60D-02  1.01D+00  9.73D-01  7.89D-01
                    CP:  1.11D+00  1.70D+00  1.80D+00  2.52D+00  2.43D+00
 E= -2747.58457767555     Delta-E=       -0.000003221136 Rises=F Damp=F
 DIIS: error= 2.19D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58457767555     IErMin=11 ErrMin= 2.19D-05
 ErrMax= 2.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-07 BMatP= 9.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.397D-04-0.356D-04-0.135D-03-0.219D-02 0.651D-02 0.658D-01
 Coeff-Com:  0.790D-01-0.325D+00-0.664D+00 0.213D+00 0.163D+01
 Coeff:     -0.397D-04-0.356D-04-0.135D-03-0.219D-02 0.651D-02 0.658D-01
 Coeff:      0.790D-01-0.325D+00-0.664D+00 0.213D+00 0.163D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.04D-05 MaxDP=3.99D-03 DE=-3.22D-06 OVMax= 2.24D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.03D+00  8.60D-02  1.01D+00  9.72D-01  7.95D-01
                    CP:  1.08D+00  1.73D+00  2.05D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00
 E= -2747.58458037805     Delta-E=       -0.000002702505 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58458037805     IErMin=12 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-07 BMatP= 5.62D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05 0.359D-07-0.177D-02-0.427D-02-0.107D-01 0.113D-01
 Coeff-Com:  0.125D+00 0.285D+00-0.329D+00-0.111D+01 0.678D+00 0.136D+01
 Coeff:     -0.153D-05 0.359D-07-0.177D-02-0.427D-02-0.107D-01 0.113D-01
 Coeff:      0.125D+00 0.285D+00-0.329D+00-0.111D+01 0.678D+00 0.136D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.41D-05 MaxDP=2.20D-03 DE=-2.70D-06 OVMax= 2.19D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.53D-06    CP:  1.03D+00  8.60D-02  1.01D+00  9.73D-01  7.99D-01
                    CP:  1.07D+00  1.71D+00  2.16D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00
 E= -2747.58458171729     Delta-E=       -0.000001339235 Rises=F Damp=F
 DIIS: error= 5.12D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58458171729     IErMin=13 ErrMin= 5.12D-06
 ErrMax= 5.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.58D-08 BMatP= 2.75D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.610D-05-0.114D-02-0.114D-02-0.676D-02-0.138D-01
 Coeff-Com:  0.400D-01 0.234D+00 0.402D-01-0.618D+00-0.132D+00 0.653D+00
 Coeff-Com:  0.805D+00
 Coeff:      0.110D-04 0.610D-05-0.114D-02-0.114D-02-0.676D-02-0.138D-01
 Coeff:      0.400D-01 0.234D+00 0.402D-01-0.618D+00-0.132D+00 0.653D+00
 Coeff:      0.805D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.82D-06 MaxDP=7.09D-04 DE=-1.34D-06 OVMax= 6.69D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.52D-06    CP:  1.03D+00  8.61D-02  1.01D+00  9.74D-01  8.01D-01
                    CP:  1.07D+00  1.71D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.68D+00  1.67D+00
 E= -2747.58458186681     Delta-E=       -0.000000149528 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58458186681     IErMin=14 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-08 BMatP= 7.58D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-05 0.249D-05 0.160D-04 0.420D-03 0.343D-03-0.580D-02
 Coeff-Com: -0.142D-01 0.240D-03 0.857D-01 0.530D-01-0.188D+00-0.909D-01
 Coeff-Com:  0.285D+00 0.874D+00
 Coeff:      0.520D-05 0.249D-05 0.160D-04 0.420D-03 0.343D-03-0.580D-02
 Coeff:     -0.142D-01 0.240D-03 0.857D-01 0.530D-01-0.188D+00-0.909D-01
 Coeff:      0.285D+00 0.874D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.65D-06 MaxDP=5.54D-04 DE=-1.50D-07 OVMax= 1.50D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.02D-01
                    CP:  1.07D+00  1.71D+00  2.20D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.79D+00  1.91D+00  1.23D+00
 E= -2747.58458188812     Delta-E=       -0.000000021304 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58458188812     IErMin=15 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.91D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.731D-06-0.249D-06 0.319D-03 0.338D-03 0.162D-02 0.175D-02
 Coeff-Com: -0.134D-01-0.582D-01 0.102D-01 0.168D+00-0.725D-02-0.190D+00
 Coeff-Com: -0.150D+00 0.198D+00 0.104D+01
 Coeff:     -0.731D-06-0.249D-06 0.319D-03 0.338D-03 0.162D-02 0.175D-02
 Coeff:     -0.134D-01-0.582D-01 0.102D-01 0.168D+00-0.725D-02-0.190D+00
 Coeff:     -0.150D+00 0.198D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=4.42D-04 DE=-2.13D-08 OVMax= 5.80D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.82D-07    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.02D-01
                    CP:  1.07D+00  1.71D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.85D+00  2.01D+00  1.34D+00  1.60D+00
 E= -2747.58458189775     Delta-E=       -0.000000009632 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58458189775     IErMin=16 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-09 BMatP= 4.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-05-0.742D-06 0.358D-05-0.137D-03-0.226D-03 0.947D-03
 Coeff-Com:  0.383D-02 0.514D-02-0.209D-01-0.249D-01 0.451D-01 0.354D-01
 Coeff-Com: -0.579D-01-0.230D+00-0.814D-01 0.133D+01
 Coeff:     -0.131D-05-0.742D-06 0.358D-05-0.137D-03-0.226D-03 0.947D-03
 Coeff:      0.383D-02 0.514D-02-0.209D-01-0.249D-01 0.451D-01 0.354D-01
 Coeff:     -0.579D-01-0.230D+00-0.814D-01 0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.58D-04 DE=-9.63D-09 OVMax= 4.35D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.23D-07    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.03D-01
                    CP:  1.07D+00  1.71D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.90D+00  2.05D+00  1.38D+00  1.79D+00
                    CP:  2.07D+00
 E= -2747.58458190532     Delta-E=       -0.000000007570 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58458190532     IErMin=17 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D-09 BMatP= 2.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-06 0.341D-06-0.233D-03-0.245D-03-0.125D-02-0.142D-02
 Coeff-Com:  0.107D-01 0.479D-01-0.890D-02-0.135D+00 0.118D-01 0.147D+00
 Coeff-Com:  0.103D+00-0.192D+00-0.771D+00 0.184D+00 0.161D+01
 Coeff:     -0.307D-06 0.341D-06-0.233D-03-0.245D-03-0.125D-02-0.142D-02
 Coeff:      0.107D-01 0.479D-01-0.890D-02-0.135D+00 0.118D-01 0.147D+00
 Coeff:      0.103D+00-0.192D+00-0.771D+00 0.184D+00 0.161D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=2.71D-04 DE=-7.57D-09 OVMax= 7.16D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.17D-07    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.04D-01
                    CP:  1.06D+00  1.71D+00  2.24D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00  2.08D+00  1.44D+00  1.90D+00
                    CP:  3.00D+00  2.82D+00
 E= -2747.58458191411     Delta-E=       -0.000000008789 Rises=F Damp=F
 DIIS: error= 9.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58458191411     IErMin=18 ErrMin= 9.41D-07
 ErrMax= 9.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-09 BMatP= 1.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-05 0.614D-06-0.829D-04 0.920D-04-0.110D-03-0.152D-02
 Coeff-Com: -0.699D-03 0.107D-01 0.176D-01-0.202D-01-0.346D-01 0.931D-02
 Coeff-Com:  0.776D-01 0.139D+00-0.114D+00-0.117D+01 0.513D+00 0.157D+01
 Coeff:      0.112D-05 0.614D-06-0.829D-04 0.920D-04-0.110D-03-0.152D-02
 Coeff:     -0.699D-03 0.107D-01 0.176D-01-0.202D-01-0.346D-01 0.931D-02
 Coeff:      0.776D-01 0.139D+00-0.114D+00-0.117D+01 0.513D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.61D-06 MaxDP=4.49D-04 DE=-8.79D-09 OVMax= 9.33D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.05D-01
                    CP:  1.06D+00  1.70D+00  2.26D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.48D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00
 E= -2747.58458192098     Delta-E=       -0.000000006867 Rises=F Damp=F
 DIIS: error= 4.89D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58458192098     IErMin=19 ErrMin= 4.89D-07
 ErrMax= 4.89D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.64D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-06-0.229D-06 0.141D-03 0.943D-04 0.672D-03 0.889D-03
 Coeff-Com: -0.578D-02-0.274D-01 0.305D-02 0.741D-01-0.869D-03-0.796D-01
 Coeff-Com: -0.640D-01 0.824D-01 0.442D+00 0.176D-01-0.908D+00-0.185D+00
 Coeff-Com:  0.165D+01
 Coeff:      0.153D-06-0.229D-06 0.141D-03 0.943D-04 0.672D-03 0.889D-03
 Coeff:     -0.578D-02-0.274D-01 0.305D-02 0.741D-01-0.869D-03-0.796D-01
 Coeff:     -0.640D-01 0.824D-01 0.442D+00 0.176D-01-0.908D+00-0.185D+00
 Coeff:      0.165D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=2.04D-04 DE=-6.87D-09 OVMax= 6.67D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.19D-07    CP:  1.03D+00  8.61D-02  1.01D+00  9.75D-01  8.05D-01
                    CP:  1.06D+00  1.70D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.53D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58458192333     Delta-E=       -0.000000002357 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58458192333     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.45D-11 BMatP= 3.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-06-0.945D-07 0.422D-04-0.285D-04 0.758D-04 0.621D-03
 Coeff-Com: -0.137D-03-0.601D-02-0.550D-02 0.133D-01 0.106D-01-0.947D-02
 Coeff-Com: -0.312D-01-0.381D-01 0.697D-01 0.402D+00-0.264D+00-0.555D+00
 Coeff-Com:  0.216D+00 0.120D+01
 Coeff:     -0.281D-06-0.945D-07 0.422D-04-0.285D-04 0.758D-04 0.621D-03
 Coeff:     -0.137D-03-0.601D-02-0.550D-02 0.133D-01 0.106D-01-0.947D-02
 Coeff:     -0.312D-01-0.381D-01 0.697D-01 0.402D+00-0.264D+00-0.555D+00
 Coeff:      0.216D+00 0.120D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.40D-07 MaxDP=1.42D-04 DE=-2.36D-09 OVMax= 2.63D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58458192384     Delta-E=       -0.000000000503 Rises=F Damp=F
 DIIS: error= 8.90D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58458192384     IErMin=20 ErrMin= 8.90D-08
 ErrMax= 8.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-11 BMatP= 9.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-06-0.305D-04-0.256D-04-0.157D-03-0.109D-03 0.150D-02
 Coeff-Com:  0.602D-02-0.191D-02-0.168D-01 0.223D-02 0.192D-01 0.112D-01
 Coeff-Com: -0.313D-01-0.107D+00 0.818D-01 0.200D+00-0.697D-01-0.422D+00
 Coeff-Com:  0.225D+00 0.110D+01
 Coeff:     -0.101D-06-0.305D-04-0.256D-04-0.157D-03-0.109D-03 0.150D-02
 Coeff:      0.602D-02-0.191D-02-0.168D-01 0.223D-02 0.192D-01 0.112D-01
 Coeff:     -0.313D-01-0.107D+00 0.818D-01 0.200D+00-0.697D-01-0.422D+00
 Coeff:      0.225D+00 0.110D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=5.50D-05 DE=-5.03D-10 OVMax= 9.52D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.00D+00
 E= -2747.58458192379     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 4.24D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58458192384     IErMin=20 ErrMin= 4.24D-08
 ErrMax= 4.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.53D-12 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-04-0.105D-05-0.438D-04-0.112D-03 0.377D-03 0.237D-02
 Coeff-Com:  0.433D-03-0.623D-02-0.968D-03 0.590D-02 0.793D-02-0.122D-02
 Coeff-Com: -0.359D-01-0.578D-01 0.986D-01 0.905D-01-0.149D+00-0.179D+00
 Coeff-Com:  0.285D+00 0.939D+00
 Coeff:     -0.148D-04-0.105D-05-0.438D-04-0.112D-03 0.377D-03 0.237D-02
 Coeff:      0.433D-03-0.623D-02-0.968D-03 0.590D-02 0.793D-02-0.122D-02
 Coeff:     -0.359D-01-0.578D-01 0.986D-01 0.905D-01-0.149D+00-0.179D+00
 Coeff:      0.285D+00 0.939D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.62D-08 MaxDP=7.70D-06 DE= 4.37D-11 OVMax= 2.22D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  1.00D+00  1.15D+00
 E= -2747.58458192381     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 3.09D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58458192384     IErMin=20 ErrMin= 3.09D-08
 ErrMax= 3.09D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-12 BMatP= 5.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.472D-05 0.138D-04-0.272D-04-0.169D-03-0.298D-03 0.607D-03
 Coeff-Com:  0.102D-02-0.878D-03-0.173D-02 0.736D-03 0.688D-02 0.107D-01
 Coeff-Com: -0.439D-01-0.827D-02 0.549D-01 0.466D-01-0.124D+00-0.185D+00
 Coeff-Com:  0.322D+00 0.921D+00
 Coeff:      0.472D-05 0.138D-04-0.272D-04-0.169D-03-0.298D-03 0.607D-03
 Coeff:      0.102D-02-0.878D-03-0.173D-02 0.736D-03 0.688D-02 0.107D-01
 Coeff:     -0.439D-01-0.827D-02 0.549D-01 0.466D-01-0.124D+00-0.185D+00
 Coeff:      0.322D+00 0.921D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=2.66D-06 DE=-1.91D-11 OVMax= 1.11D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.20D+00  1.06D+00
 E= -2747.58458192379     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58458192384     IErMin=20 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.96D-13 BMatP= 1.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-06-0.256D-05-0.167D-04-0.464D-04-0.165D-04 0.124D-03
 Coeff-Com:  0.194D-05-0.385D-04-0.281D-03 0.406D-03 0.209D-02 0.287D-02
 Coeff-Com: -0.943D-02-0.526D-02 0.229D-01 0.134D-01-0.692D-01-0.140D+00
 Coeff-Com:  0.137D+00 0.105D+01
 Coeff:     -0.208D-06-0.256D-05-0.167D-04-0.464D-04-0.165D-04 0.124D-03
 Coeff:      0.194D-05-0.385D-04-0.281D-03 0.406D-03 0.209D-02 0.287D-02
 Coeff:     -0.943D-02-0.526D-02 0.229D-01 0.134D-01-0.692D-01-0.140D+00
 Coeff:      0.137D+00 0.105D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.50D-06 DE= 2.27D-11 OVMax= 8.48D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.23D+00  8.50D-01  1.53D+00
 E= -2747.58458192380     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58458192384     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-13 BMatP= 5.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.862D-05 0.305D-04 0.454D-04-0.139D-03-0.217D-03 0.213D-03
 Coeff-Com:  0.431D-03-0.150D-03-0.189D-02-0.338D-02 0.117D-01 0.419D-02
 Coeff-Com: -0.153D-01-0.166D-01 0.352D-01 0.649D-01-0.891D-01-0.312D+00
 Coeff-Com: -0.625D-01 0.138D+01
 Coeff:      0.862D-05 0.305D-04 0.454D-04-0.139D-03-0.217D-03 0.213D-03
 Coeff:      0.431D-03-0.150D-03-0.189D-02-0.338D-02 0.117D-01 0.419D-02
 Coeff:     -0.153D-01-0.166D-01 0.352D-01 0.649D-01-0.891D-01-0.312D+00
 Coeff:     -0.625D-01 0.138D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.09D-06 DE=-1.27D-11 OVMax= 9.97D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  9.82D-09    CP:  1.00D+00  1.21D+00  8.36D-01  1.80D+00  1.55D+00
 E= -2747.58458192376     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58458192384     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-13 BMatP= 3.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.352D-04 0.152D-04-0.706D-04 0.180D-04-0.252D-04
 Coeff-Com:  0.518D-04-0.322D-03-0.455D-03-0.175D-02 0.508D-02 0.238D-02
 Coeff-Com: -0.118D-01-0.945D-02 0.377D-01 0.921D-01-0.642D-01-0.628D+00
 Coeff-Com: -0.153D+00 0.173D+01
 Coeff:      0.122D-04 0.352D-04 0.152D-04-0.706D-04 0.180D-04-0.252D-04
 Coeff:      0.518D-04-0.322D-03-0.455D-03-0.175D-02 0.508D-02 0.238D-02
 Coeff:     -0.118D-01-0.945D-02 0.377D-01 0.921D-01-0.642D-01-0.628D+00
 Coeff:     -0.153D+00 0.173D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=1.74D-06 DE= 3.91D-11 OVMax= 1.36D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  1.00D+00  1.21D+00  7.62D-01  2.16D+00  2.29D+00
                    CP:  1.87D+00
 E= -2747.58458192393     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 1.29D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58458192393     IErMin=20 ErrMin= 1.29D-08
 ErrMax= 1.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-13 BMatP= 2.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-04 0.742D-04 0.330D-04-0.105D-03-0.226D-03 0.334D-03
 Coeff-Com:  0.156D-02 0.235D-02-0.149D-01 0.971D-03 0.194D-01 0.901D-02
 Coeff-Com: -0.468D-01-0.436D-01 0.155D+00 0.293D+00-0.296D+00-0.154D+01
 Coeff-Com:  0.886D+00 0.157D+01
 Coeff:     -0.211D-04 0.742D-04 0.330D-04-0.105D-03-0.226D-03 0.334D-03
 Coeff:      0.156D-02 0.235D-02-0.149D-01 0.971D-03 0.194D-01 0.901D-02
 Coeff:     -0.468D-01-0.436D-01 0.155D+00 0.293D+00-0.296D+00-0.154D+01
 Coeff:      0.886D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=3.14D-06 DE=-1.65D-10 OVMax= 1.98D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.85D-09    CP:  1.00D+00  1.19D+00  6.45D-01  2.72D+00  3.00D+00
                    CP:  2.96D+00  2.54D+00
 E= -2747.58458192389     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 5.28D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58458192393     IErMin=20 ErrMin= 5.28D-09
 ErrMax= 5.28D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-14 BMatP= 1.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.954D-05-0.736D-05 0.536D-04-0.232D-07 0.153D-03
 Coeff-Com:  0.228D-03-0.255D-03-0.158D-02 0.341D-03 0.544D-02-0.995D-03
 Coeff-Com: -0.178D-01-0.201D-01 0.549D-01 0.217D+00-0.110D+00-0.615D+00
 Coeff-Com:  0.205D+00 0.128D+01
 Coeff:     -0.120D-04-0.954D-05-0.736D-05 0.536D-04-0.232D-07 0.153D-03
 Coeff:      0.228D-03-0.255D-03-0.158D-02 0.341D-03 0.544D-02-0.995D-03
 Coeff:     -0.178D-01-0.201D-01 0.549D-01 0.217D+00-0.110D+00-0.615D+00
 Coeff:      0.205D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.96D-06 DE= 3.82D-11 OVMax= 9.59D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.55D-09    CP:  1.00D+00  1.18D+00  6.45D-01  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00
 E= -2747.58458192383     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 1.24D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58458192393     IErMin=20 ErrMin= 1.24D-09
 ErrMax= 1.24D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.26D-15 BMatP= 2.83D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.63D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.66D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.78D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.80D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.80D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.184D-03 0.963D-03-0.288D-03-0.151D-02 0.232D-03 0.465D-02
 Coeff-Com:  0.159D-03-0.239D-01-0.187D-01 0.103D+00 0.161D+00-0.308D+00
 Coeff-Com: -0.154D+00 0.412D+00 0.825D+00
 Coeff:     -0.184D-03 0.963D-03-0.288D-03-0.151D-02 0.232D-03 0.465D-02
 Coeff:      0.159D-03-0.239D-01-0.187D-01 0.103D+00 0.161D+00-0.308D+00
 Coeff:     -0.154D+00 0.412D+00 0.825D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.59D-09 MaxDP=3.25D-07 DE= 6.00D-11 OVMax= 2.07D-07

 Error on total polarization charges =  0.01432
 SCF Done:  E(UBHandHLYP) =  -2747.58458192     A.U. after   29 cycles
            NFock= 29  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739163447134D+03 PE=-9.661485846552D+03 EE= 2.597569448534D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 20:06:55 2021, MaxMem=  4294967296 cpu:      4174.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14971428D+03


 **** Warning!!: The largest beta MO coefficient is  0.14792503D+03

 Leave Link  801 at Wed Jul 21 20:06:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 20:06:56 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 20:06:56 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 20:11:27 2021, MaxMem=  4294967296 cpu:      4318.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.20D+00 5.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.73D-01 1.76D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-03 8.01D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.08D-05 7.42D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-07 5.20D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-09 4.73D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-11 4.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-13 2.86D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.83D-15 5.06D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D-15 2.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 20:29:40 2021, MaxMem=  4294967296 cpu:     17458.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 21 20:29:49 2021, MaxMem=  4294967296 cpu:       145.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 20:29:49 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 20:33:29 2021, MaxMem=  4294967296 cpu:      3514.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.50997428D-01-6.41866286D+00-2.84665727D+00
 Polarizability= 1.71954951D+02-2.11507290D+00 1.53415307D+02
                 3.69117325D+00 2.29935415D+00 1.40303622D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000879231   -0.000063451    0.000423038
      2        6          -0.000093894    0.000123353   -0.000004460
      3        1           0.000673221    0.000178675   -0.000323554
      4        1          -0.000133251    0.000085792   -0.000145399
      5        1          -0.000073301   -0.000049911   -0.000077667
      6        7           0.000127151   -0.000311429    0.000224074
      7        1          -0.000226404    0.000024139    0.000093336
      8        1           0.000512421    0.000128811   -0.000405378
      9        6          -0.000178881    0.000568462   -0.000012340
     10        1           0.000139348   -0.000518331   -0.000094551
     11        8           0.000004903   -0.000037594   -0.000139545
     12        1           0.000180475    0.000171930    0.000032188
     13        8          -0.000464174    0.000100780   -0.000276362
     14        1           0.001895175    0.000889121    0.000388125
     15        6          -0.000390192   -0.000200806   -0.000164930
     16        7           0.000860489   -0.000241071    0.000696440
     17        1          -0.000114001   -0.000001826   -0.000134036
     18        1          -0.000579255    0.000652243    0.000326237
     19        8           0.000336038   -0.000058725   -0.000179925
     20        6          -0.000149981   -0.000358871    0.000087887
     21        1           0.000015568   -0.000213161   -0.000185726
     22        6          -0.000346805   -0.000248922   -0.000066653
     23        1           0.000189919   -0.000311211   -0.000998313
     24        8          -0.000256652    0.000098317   -0.000034719
     25        1           0.000410204    0.000656221    0.000522156
     26        1           0.000182512   -0.000255245    0.000058920
     27       29          -0.002266168   -0.000687173    0.000941341
     28       17           0.000624764   -0.000120117   -0.000550185
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002266168 RMS     0.000490701
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 20:33:29 2021, MaxMem=  4294967296 cpu:         4.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002509903 RMS     0.000567144
 Search for a local minimum.
 Step number   9 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .56714D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.72182.
 Iteration  1 RMS(Cart)=  0.09130935 RMS(Int)=  0.00272232
 Iteration  2 RMS(Cart)=  0.00478945 RMS(Int)=  0.00010508
 Iteration  3 RMS(Cart)=  0.00000457 RMS(Int)=  0.00010498
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010498
 ITry= 1 IFail=0 DXMaxC= 4.03D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88754   0.00018   0.00090   0.00000   0.00090   2.88844
    R2        2.04871   0.00073  -0.00032   0.00000  -0.00032   2.04839
    R3        2.05053  -0.00010   0.00002   0.00000   0.00002   2.05055
    R4        2.04877   0.00008   0.00009   0.00000   0.00009   2.04886
    R5        2.78034   0.00118   0.00149   0.00000   0.00149   2.78183
    R6        2.86978   0.00016  -0.00044   0.00000  -0.00044   2.86935
    R7        2.05388   0.00009  -0.00013   0.00000  -0.00013   2.05375
    R8        1.91045   0.00006   0.00015   0.00000   0.00015   1.91060
    R9        1.90894  -0.00018   0.00005   0.00000   0.00005   1.90899
   R10        3.88857   0.00002   0.00395   0.00000   0.00395   3.89252
   R11        2.48066  -0.00006   0.00038   0.00000   0.00038   2.48104
   R12        2.28799  -0.00034  -0.00033   0.00000  -0.00033   2.28765
   R13        1.81351  -0.00011   0.00014   0.00000   0.00014   1.81365
   R14        2.05452  -0.00129  -0.00264   0.00000  -0.00264   2.05187
   R15        2.04980  -0.00009   0.00025   0.00000   0.00025   2.05005
   R16        2.88842   0.00059  -0.00017   0.00000  -0.00017   2.88825
   R17        2.04794   0.00010   0.00043   0.00000   0.00043   2.04837
   R18        1.90756   0.00055   0.00019   0.00000   0.00019   1.90776
   R19        2.77693   0.00105   0.00372   0.00000   0.00383   2.78076
   R20        1.90991   0.00024  -0.00090   0.00000  -0.00090   1.90902
   R21        3.92915   0.00111   0.00753   0.00000   0.00766   3.93681
   R22        2.30539   0.00014  -0.00084   0.00000  -0.00099   2.30440
   R23        3.79920   0.00019   0.00165   0.00000   0.00156   3.80076
   R24        2.85673   0.00060   0.00016   0.00000   0.00011   2.85684
   R25        2.05157   0.00049  -0.00004   0.00000  -0.00004   2.05153
   R26        2.45877  -0.00006   0.00088   0.00000   0.00088   2.45965
   R27        1.81539  -0.00006  -0.00056   0.00000  -0.00056   1.81483
   R28        4.33257  -0.00004  -0.00701   0.00000  -0.00701   4.32556
    A1        1.94871  -0.00031   0.00340   0.00000   0.00340   1.95210
    A2        1.90400   0.00026  -0.00039   0.00000  -0.00039   1.90361
    A3        1.93953  -0.00012  -0.00047   0.00000  -0.00047   1.93906
    A4        1.89883   0.00010  -0.00110   0.00000  -0.00110   1.89773
    A5        1.88998   0.00015  -0.00093   0.00000  -0.00093   1.88906
    A6        1.88118  -0.00007  -0.00066   0.00000  -0.00066   1.88051
    A7        1.94139   0.00006   0.00315   0.00000   0.00316   1.94454
    A8        1.92485  -0.00104   0.00207   0.00000   0.00207   1.92692
    A9        1.89676   0.00035  -0.00302   0.00000  -0.00302   1.89374
   A10        1.89144   0.00120   0.00031   0.00000   0.00032   1.89176
   A11        1.91585  -0.00050  -0.00116   0.00000  -0.00116   1.91468
   A12        1.89303  -0.00009  -0.00148   0.00000  -0.00148   1.89155
   A13        1.91980  -0.00031  -0.00206   0.00000  -0.00206   1.91774
   A14        1.91541  -0.00047  -0.00073   0.00000  -0.00072   1.91468
   A15        2.01400   0.00165   0.00499   0.00000   0.00500   2.01900
   A16        1.84583   0.00029  -0.00043   0.00000  -0.00043   1.84539
   A17        1.76149  -0.00044  -0.00465   0.00000  -0.00465   1.75684
   A18        1.99299  -0.00080   0.00185   0.00000   0.00185   1.99484
   A19        2.06149  -0.00020  -0.00094   0.00000  -0.00094   2.06054
   A20        2.13822   0.00059   0.00025   0.00000   0.00025   2.13846
   A21        2.08296  -0.00039   0.00068   0.00000   0.00068   2.08365
   A22        1.98862  -0.00020  -0.00082   0.00000  -0.00082   1.98780
   A23        1.90361  -0.00068   0.00027   0.00000   0.00028   1.90389
   A24        1.91823   0.00251   0.01341   0.00000   0.01342   1.93164
   A25        1.90228  -0.00100  -0.00413   0.00000  -0.00414   1.89814
   A26        1.90647  -0.00049  -0.00177   0.00000  -0.00176   1.90471
   A27        1.88638   0.00025  -0.00358   0.00000  -0.00357   1.88281
   A28        1.94619  -0.00064  -0.00452   0.00000  -0.00452   1.94167
   A29        1.90746   0.00003   0.00431   0.00000   0.00412   1.91158
   A30        1.84986   0.00022  -0.00006   0.00000   0.00006   1.84992
   A31        1.94884   0.00012  -0.00317   0.00000  -0.00334   1.94551
   A32        1.92947  -0.00052  -0.01204   0.00000  -0.01228   1.91720
   A33        1.90455   0.00083   0.02405   0.00000   0.02474   1.92930
   A34        1.92335  -0.00070  -0.01446   0.00000  -0.01463   1.90871
   A35        2.02013   0.00042   0.01167   0.00000   0.01204   2.03216
   A36        1.91865   0.00195   0.01740   0.00000   0.01730   1.93594
   A37        1.90632   0.00019   0.01127   0.00000   0.01126   1.91758
   A38        1.92869  -0.00148  -0.01403   0.00000  -0.01399   1.91471
   A39        1.86432  -0.00114   0.00299   0.00000   0.00340   1.86772
   A40        1.93784  -0.00014  -0.00856   0.00000  -0.00863   1.92921
   A41        1.90668   0.00065  -0.00872   0.00000  -0.00886   1.89782
   A42        2.10806   0.00056   0.00617   0.00000   0.00646   2.11452
   A43        2.07795  -0.00056  -0.00250   0.00000  -0.00264   2.07531
   A44        2.09633   0.00000  -0.00337   0.00000  -0.00351   2.09283
   A45        1.98657   0.00030  -0.00003   0.00000  -0.00003   1.98654
   A46        1.72758   0.00018   0.00622   0.00000   0.00616   1.73374
   A47        1.59302   0.00034   0.00264   0.00000   0.00286   1.59587
   A48        1.39402  -0.00047  -0.00097   0.00000  -0.00065   1.39337
   A49        2.58165  -0.00026   0.02002   0.00000   0.02007   2.60172
   A50        1.64082   0.00007  -0.00167   0.00000  -0.00194   1.63887
   A51        3.12160  -0.00029   0.00525   0.00000   0.00551   3.12711
   A52        3.28881   0.00031   0.01695   0.00000   0.01698   3.30579
    D1        1.02287   0.00046   0.00253   0.00000   0.00252   1.02540
    D2       -1.07627  -0.00040  -0.00134   0.00000  -0.00134  -1.07761
    D3        3.13395   0.00011   0.00107   0.00000   0.00107   3.13502
    D4       -1.07640   0.00035   0.00201   0.00000   0.00201  -1.07439
    D5        3.10764  -0.00051  -0.00186   0.00000  -0.00186   3.10579
    D6        1.03468   0.00000   0.00056   0.00000   0.00056   1.03524
    D7        3.13508   0.00034   0.00336   0.00000   0.00336   3.13844
    D8        1.03594  -0.00052  -0.00051   0.00000  -0.00051   1.03543
    D9       -1.03703  -0.00001   0.00191   0.00000   0.00191  -1.03512
   D10        2.52060  -0.00012  -0.00975   0.00000  -0.00975   2.51084
   D11        0.49680  -0.00002  -0.00763   0.00000  -0.00763   0.48917
   D12       -1.78462   0.00011  -0.01401   0.00000  -0.01401  -1.79863
   D13       -1.64382  -0.00058  -0.00498   0.00000  -0.00498  -1.64880
   D14        2.61557  -0.00048  -0.00286   0.00000  -0.00286   2.61272
   D15        0.33415  -0.00036  -0.00924   0.00000  -0.00924   0.32491
   D16        0.42076  -0.00027  -0.00724   0.00000  -0.00724   0.41352
   D17       -1.60304  -0.00017  -0.00512   0.00000  -0.00512  -1.60815
   D18        2.39873  -0.00004  -0.01150   0.00000  -0.01150   2.38723
   D19       -1.28999   0.00031   0.00603   0.00000   0.00603  -1.28396
   D20        1.81685   0.00018   0.00548   0.00000   0.00548   1.82234
   D21        2.86427   0.00011   0.00063   0.00000   0.00063   2.86490
   D22       -0.31207  -0.00002   0.00008   0.00000   0.00008  -0.31199
   D23        0.78526   0.00008   0.00267   0.00000   0.00267   0.78793
   D24       -2.39109  -0.00006   0.00213   0.00000   0.00213  -2.38896
   D25        1.61842  -0.00014  -0.02931   0.00000  -0.02932   1.58910
   D26       -2.05569  -0.00024  -0.00487   0.00000  -0.00486  -2.06056
   D27       -2.59655  -0.00001  -0.03243   0.00000  -0.03243  -2.62899
   D28        0.01252  -0.00012  -0.00799   0.00000  -0.00798   0.00454
   D29       -0.62521  -0.00024  -0.03485   0.00000  -0.03485  -0.66006
   D30        1.98387  -0.00035  -0.01041   0.00000  -0.01040   1.97347
   D31       -0.08624   0.00011  -0.00227   0.00000  -0.00227  -0.08851
   D32        3.08897   0.00022  -0.00173   0.00000  -0.00173   3.08724
   D33        0.95789   0.00006   0.03868   0.00000   0.03877   0.99666
   D34       -1.08233   0.00022   0.01763   0.00000   0.01753  -1.06480
   D35        3.10287   0.00021   0.03004   0.00000   0.03005   3.13293
   D36       -1.12999  -0.00033   0.03121   0.00000   0.03130  -1.09869
   D37        3.11298  -0.00017   0.01016   0.00000   0.01006   3.12304
   D38        1.01500  -0.00017   0.02257   0.00000   0.02258   1.03758
   D39        3.06939   0.00008   0.03955   0.00000   0.03964   3.10903
   D40        1.02917   0.00023   0.01850   0.00000   0.01840   1.04757
   D41       -1.06881   0.00023   0.03091   0.00000   0.03092  -1.03789
   D42        0.56908  -0.00031  -0.10109   0.00000  -0.10105   0.46803
   D43        2.63538   0.00031  -0.07591   0.00000  -0.07587   2.55952
   D44       -1.57052   0.00032  -0.08934   0.00000  -0.08928  -1.65980
   D45        2.59868  -0.00033  -0.10556   0.00000  -0.10561   2.49307
   D46       -1.61819   0.00029  -0.08038   0.00000  -0.08043  -1.69862
   D47        0.45909   0.00030  -0.09381   0.00000  -0.09384   0.36525
   D48       -1.56652  -0.00100  -0.11582   0.00000  -0.11571  -1.68223
   D49        0.49978  -0.00038  -0.09064   0.00000  -0.09052   0.40926
   D50        2.57707  -0.00037  -0.10407   0.00000  -0.10394   2.47313
   D51        0.77486  -0.00006   0.07905   0.00000   0.07896   0.85382
   D52       -2.51395  -0.00036   0.06210   0.00000   0.06199  -2.45197
   D53       -1.09490  -0.00088   0.04815   0.00000   0.04819  -1.04671
   D54        2.88538   0.00061   0.09898   0.00000   0.09890   2.98427
   D55       -0.40343   0.00030   0.08203   0.00000   0.08192  -0.32152
   D56        1.01562  -0.00021   0.06808   0.00000   0.06812   1.08374
   D57       -1.27611   0.00005   0.09009   0.00000   0.09013  -1.18598
   D58        1.71827  -0.00025   0.07313   0.00000   0.07315   1.79141
   D59        3.13732  -0.00077   0.05918   0.00000   0.05935  -3.08651
   D60        0.03558   0.00066   0.02086   0.00000   0.02085   0.05643
   D61        3.13311   0.00091   0.03007   0.00000   0.03007  -3.12001
   D62        0.21349  -0.00060  -0.05936   0.00000  -0.05939   0.15410
   D63       -2.37383  -0.00038  -0.08052   0.00000  -0.08060  -2.45443
   D64        1.69798   0.00172   0.08114   0.00000   0.08115   1.77914
   D65       -1.39908   0.00148   0.07181   0.00000   0.07181  -1.32727
   D66       -0.37636  -0.00005   0.05221   0.00000   0.05226  -0.32410
   D67        2.80976  -0.00028   0.04289   0.00000   0.04292   2.85268
   D68       -2.47376   0.00042   0.06545   0.00000   0.06545  -2.40831
   D69        0.71236   0.00018   0.05612   0.00000   0.05611   0.76847
   D70        3.09139   0.00009   0.00209   0.00000   0.00207   3.09346
   D71       -0.09397   0.00035   0.01141   0.00000   0.01143  -0.08253
         Item               Value     Threshold  Converged?
 Maximum Force            0.002510     0.000450     NO 
 RMS     Force            0.000567     0.000300     NO 
 Maximum Displacement     0.402986     0.001800     NO 
 RMS     Displacement     0.091144     0.001200     NO 
 Predicted change in Energy=-5.277083D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 20:33:29 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.897028    2.018848    0.767531
      2          6           0       -2.750484    0.514801    0.538040
      3          1           0       -1.988906    2.555387    0.517701
      4          1           0       -3.130841    2.196955    1.812070
      5          1           0       -3.706754    2.427269    0.173350
      6          7           0       -1.649841   -0.046298    1.338522
      7          1           0       -1.895635   -0.973170    1.658999
      8          1           0       -1.519810    0.506817    2.173775
      9          6           0       -2.472351    0.227421   -0.926737
     10          1           0       -3.685056    0.031651    0.810562
     11          8           0       -3.462197    0.354538   -1.779832
     12          1           0       -4.307002    0.550363   -1.368661
     13          8           0       -1.373177   -0.076060   -1.333194
     14          1           0        3.123596    0.080285    1.772168
     15          6           0        3.408818    0.995256    1.261824
     16          7           0        1.065736    1.373015    0.572738
     17          1           0        3.373008    1.819964    1.965706
     18          1           0        1.054631    1.661471    1.540130
     19          8           0        1.639268   -0.691802   -0.948376
     20          6           0        2.457036    1.285219    0.101638
     21          1           0        4.431409    0.897164    0.915946
     22          6           0        2.513372    0.157281   -0.903370
     23          1           0        0.575447    2.093503    0.061823
     24          8           0        3.527572    0.059725   -1.713318
     25          1           0        2.750999    2.206650   -0.391441
     26          1           0        4.149989    0.787893   -1.644939
     27         29           0        0.088341   -0.447703    0.308714
     28         17           0       -0.071350   -2.678933    0.794070
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528496   0.000000
     3  H    1.083963   2.178166   0.000000
     4  H    1.085104   2.144169   1.762918   0.000000
     5  H    1.084212   2.169097   1.756700   1.752177   0.000000
     6  N    2.479181   1.472080   2.749087   2.729430   3.421557
     7  H    3.278670   2.049725   3.709714   3.405708   4.129199
     8  H    2.482033   2.047010   2.675681   2.362798   3.531651
     9  C    2.502021   1.518393   2.782004   3.437112   2.751959
    10  H    2.138175   1.086797   3.054822   2.449227   2.479011
    11  O    3.094900   2.429970   3.506135   4.050439   2.858486
    12  H    2.950897   2.461609   3.598896   3.769836   2.502173
    13  O    3.335238   2.397417   3.275584   4.260125   3.739240
    14  H    6.404314   6.018031   5.817000   6.603019   7.397177
    15  C    6.407477   6.220266   5.667729   6.671880   7.339401
    16  N    4.019769   3.911684   3.275953   4.452648   4.903838
    17  H    6.386590   6.421747   5.602471   6.516577   7.328328
    18  H    4.042306   4.098528   3.332801   4.228341   5.012516
    19  O    5.556073   4.789075   5.085003   6.222452   6.290216
    20  C    5.444964   5.282259   4.642503   5.914491   6.269109
    21  H    7.415268   7.201986   6.642947   7.725290   8.313986
    22  C    5.960686   5.469339   5.295362   6.587186   6.708364
    23  H    3.544247   3.712264   2.645197   4.100077   4.296637
    24  O    7.160186   6.685035   6.452697   7.831383   7.842210
    25  H    5.768770   5.830318   4.838890   6.281050   6.486158
    26  H    7.549551   7.242686   6.744411   8.182105   8.229347
    27  Cu   3.899592   3.006316   3.657483   4.429156   4.763038
    28  Cl   5.482182   4.176512   5.581354   5.845604   6.298790
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011045   0.000000
     8  H    1.010194   1.611397   0.000000
     9  C    2.425458   2.908617   3.255545   0.000000
    10  H    2.104025   2.220707   2.602388   2.127719   0.000000
    11  O    3.628972   4.005307   4.407615   1.312907   2.619936
    12  H    3.839968   4.159636   4.507681   1.914558   2.324842
    13  O    2.686168   3.167174   3.558101   1.210575   3.154691
    14  H    4.794765   5.129840   4.680218   6.214528   6.876394
    15  C    5.165341   5.671832   5.036030   6.321987   7.173230
    16  N    3.158359   3.931192   3.162067   4.009847   4.942251
    17  H    5.394933   5.971119   5.070238   6.713467   7.372156
    18  H    3.204885   3.957213   2.891795   4.536688   5.064901
    19  O    4.057686   4.401490   4.600466   4.213175   5.653819
    20  C    4.491020   5.145040   4.551369   5.145420   6.308669
    21  H    6.168492   6.639410   6.095204   7.176764   8.163163
    22  C    4.732850   5.223313   5.085032   4.986271   6.432251
    23  H    3.340751   4.249906   3.371649   3.707909   4.792049
    24  O    6.010871   6.469202   6.386348   6.053586   7.641516
    25  H    5.237933   5.992226   5.263989   5.611353   6.899148
    26  H    6.575328   7.111042   6.841652   6.684709   8.245564
    27  Cu   2.059832   2.456735   2.641157   2.922204   3.836686
    28  Cl   3.117504   2.643057   3.761732   4.144017   4.517346
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959742   0.000000
    13  O    2.179198   3.000165   0.000000
    14  H    7.487629   8.080815   5.467055   0.000000
    15  C    7.541422   8.164022   5.545207   1.085805   0.000000
    16  N    5.203274   5.771663   3.417703   2.710087   2.471351
    17  H    7.930735   8.468320   6.083085   1.768090   1.084838
    18  H    5.756037   6.200220   4.143580   2.614308   2.462416
    19  O    5.273622   6.089149   3.098717   3.193854   3.295824
    20  C    6.280400   6.960891   4.310726   2.164910   1.528398
    21  H    8.358868   9.038779   6.300715   1.763740   1.083949
    22  C    6.042725   6.847519   3.917201   2.745324   2.488391
    23  H    4.766368   5.316566   3.232679   3.670339   3.267130
    24  O    6.996300   7.857484   4.917344   3.508879   3.121024
    25  H    6.630367   7.315301   4.806922   3.056380   2.152554
    26  H    7.625705   8.464836   5.599015   3.637418   3.006926
    27  Cu   4.196658   4.809237   2.229353   3.410754   3.743811
    28  Cl   5.227310   5.748609   3.604852   4.333318   5.082325
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.731964   0.000000
    18  H    1.009543   2.362436   0.000000
    19  O    2.627964   4.219798   3.474529   0.000000
    20  C    1.471516   2.144692   2.043909   2.383251   0.000000
    21  H    3.416428   1.753217   3.518011   3.714372   2.170675
    22  C    2.398449   3.425651   3.218882   1.219436   1.511774
    23  H    1.010208   3.394987   1.612966   3.148037   2.048240
    24  O    3.607135   4.081366   4.389299   2.171548   2.437611
    25  H    2.112984   2.468312   2.627898   3.153910   1.085623
    26  H    3.843576   3.834791   4.526482   2.996401   2.482731
    27  Cu   2.083273   4.321686   2.626541   2.011276   2.942213
    28  Cl   4.214290   5.785880   4.545718   3.148177   4.752547
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.745214   0.000000
    23  H    4.126644   2.904498   0.000000
    24  O    2.903662   1.301589   4.000302   0.000000
    25  H    2.499558   2.125665   2.225147   2.638127   0.000000
    26  H    2.578617   1.904235   4.170732   0.960368   2.353997
    27  Cu   4.586898   2.777756   2.599222   4.021741   3.824337
    28  Cl   5.751362   4.195974   4.871415   5.171023   5.765416
                   26         27         28
    26  H    0.000000
    27  Cu   4.673376   0.000000
    28  Cl   5.982253   2.288987   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.98D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.945358   -1.902754   -0.925440
      2          6           0       -2.768742   -0.435414   -0.535545
      3          1           0       -2.045749   -2.479516   -0.743712
      4          1           0       -3.190082   -1.962119   -1.980919
      5          1           0       -3.758320   -2.358649   -0.371573
      6          7           0       -1.663535    0.189400   -1.280626
      7          1           0       -1.894087    1.149870   -1.496391
      8          1           0       -1.550059   -0.271976   -2.172112
      9          6           0       -2.474585   -0.313880    0.949117
     10          1           0       -3.695969    0.091224   -0.745374
     11          8           0       -3.460431   -0.515060    1.792539
     12          1           0       -4.311753   -0.649827    1.370411
     13          8           0       -1.366945   -0.076180    1.375875
     14          1           0        3.103377    0.024743   -1.769712
     15          6           0        3.374953   -0.945230   -1.364284
     16          7           0        1.030219   -1.353351   -0.698525
     17          1           0        3.318442   -1.687830   -2.153098
     18          1           0        1.006631   -1.534783   -1.691350
     19          8           0        1.653725    0.523378    1.032176
     20          6           0        2.426318   -1.342304   -0.233611
     21          1           0        4.401702   -0.903711   -1.019310
     22          6           0        2.511271   -0.331393    0.887237
     23          1           0        0.530124   -2.116123   -0.264240
     24          8           0        3.532995   -0.340660    1.693544
     25          1           0        2.706385   -2.316981    0.153874
     26          1           0        4.141021   -1.068180    1.540819
     27         29           0        0.089364    0.445221   -0.229528
     28         17           0       -0.031641    2.718479   -0.468522
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7306859      0.3427645      0.3105421
 Leave Link  202 at Wed Jul 21 20:33:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.1603161355 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    294.101 Ang**2
 GePol: Cavity volume                                =    305.667 Ang**3
 Leave Link  301 at Wed Jul 21 20:33:30 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.50D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 20:33:30 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 20:33:30 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003065    0.000579    0.001923 Ang=   0.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999963   -0.007194   -0.000904   -0.004689 Ang=  -0.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.78D-01
 Max alpha theta=  3.790 degrees.
 Max  beta theta=  3.794 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed Jul 21 20:33:32 2021, MaxMem=  4294967296 cpu:        25.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    143.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.99D-15 for   1626    460.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    635.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.26D-11 for   1963   1953.
 E= -2747.58499028807    
 DIIS: error= 3.77D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58499028807     IErMin= 1 ErrMin= 3.77D-04
 ErrMax= 3.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-04 BMatP= 5.00D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.766 Goal=   None    Shift=    0.000
 Gap=   232.830 Goal=   None    Shift=    0.000
 RMSDP=6.03D-04 MaxDP=9.30D-02              OVMax= 1.71D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.70D-04    CP:  1.00D+00
 E= -2747.58501459923     Delta-E=       -0.000024311164 Rises=F Damp=F
 DIIS: error= 2.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58501459923     IErMin= 2 ErrMin= 2.01D-05
 ErrMax= 2.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 5.00D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-02 0.996D+00
 Coeff:      0.364D-02 0.996D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.56D-05 MaxDP=8.13D-03 DE=-2.43D-05 OVMax= 4.40D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.85D-05    CP:  1.01D+00  1.08D+00
 E= -2747.58501460270     Delta-E=       -0.000000003471 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58501460270     IErMin= 2 ErrMin= 2.01D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-06 BMatP= 3.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.484D-02 0.543D+00 0.461D+00
 Coeff:     -0.484D-02 0.543D+00 0.461D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.28D-03 DE=-3.47D-09 OVMax= 2.74D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.91D-06    CP:  1.01D+00  1.08D+00  5.87D-01
 E= -2747.58501552891     Delta-E=       -0.000000926204 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58501552891     IErMin= 4 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 3.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-02 0.733D-01 0.110D+00 0.818D+00
 Coeff:     -0.135D-02 0.733D-01 0.110D+00 0.818D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=4.26D-04 DE=-9.26D-07 OVMax= 3.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.55D-06    CP:  1.01D+00  1.08D+00  5.49D-01  9.92D-01
 E= -2747.58501553907     Delta-E=       -0.000000010165 Rises=F Damp=F
 DIIS: error= 1.24D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58501553907     IErMin= 5 ErrMin= 1.24D-06
 ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-08 BMatP= 5.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04-0.369D-01-0.643D-02 0.389D+00 0.654D+00
 Coeff:      0.113D-04-0.369D-01-0.643D-02 0.389D+00 0.654D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.30D-04 DE=-1.02D-08 OVMax= 1.76D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.08D-07    CP:  1.01D+00  1.08D+00  5.66D-01  1.06D+00  8.51D-01
 E= -2747.58501554292     Delta-E=       -0.000000003852 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58501554292     IErMin= 6 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-10 BMatP= 1.67D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-04-0.174D-01-0.745D-02 0.939D-01 0.234D+00 0.697D+00
 Coeff:      0.775D-04-0.174D-01-0.745D-02 0.939D-01 0.234D+00 0.697D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.26D-07 MaxDP=7.02D-05 DE=-3.85D-09 OVMax= 1.04D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  1.01D+00  1.08D+00  5.66D-01  1.08D+00  8.78D-01
                    CP:  8.66D-01
 E= -2747.58501554340     Delta-E=       -0.000000000475 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58501554340     IErMin= 7 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 9.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04 0.905D-03-0.840D-03-0.378D-01-0.351D-01 0.218D+00
 Coeff-Com:  0.855D+00
 Coeff:      0.222D-04 0.905D-03-0.840D-03-0.378D-01-0.351D-01 0.218D+00
 Coeff:      0.855D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=3.33D-05 DE=-4.75D-10 OVMax= 1.27D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.01D+00  1.08D+00  5.68D-01  1.09D+00  8.58D-01
                    CP:  1.01D+00  1.51D+00
 E= -2747.58501554378     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58501554378     IErMin= 8 ErrMin= 2.91D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-10 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.515D-02 0.184D-02-0.397D-01-0.780D-01-0.121D+00
 Coeff-Com:  0.341D+00 0.891D+00
 Coeff:     -0.123D-04 0.515D-02 0.184D-02-0.397D-01-0.780D-01-0.121D+00
 Coeff:      0.341D+00 0.891D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=5.16D-05 DE=-3.82D-10 OVMax= 1.37D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.46D-07    CP:  1.01D+00  1.08D+00  5.67D-01  1.09D+00  8.76D-01
                    CP:  1.00D+00  2.14D+00  1.57D+00
 E= -2747.58501554416     Delta-E=       -0.000000000384 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58501554416     IErMin= 9 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 1.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.218D-02 0.153D-02 0.582D-02-0.145D-01-0.207D+00
 Coeff-Com: -0.511D+00 0.422D+00 0.130D+01
 Coeff:     -0.235D-04 0.218D-02 0.153D-02 0.582D-02-0.145D-01-0.207D+00
 Coeff:     -0.511D+00 0.422D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.69D-07 MaxDP=5.63D-05 DE=-3.84D-10 OVMax= 2.37D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.01D+00  1.08D+00  5.66D-01  1.09D+00  8.65D-01
                    CP:  1.14D+00  2.90D+00  2.90D+00  2.18D+00
 E= -2747.58501554465     Delta-E=       -0.000000000487 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58501554465     IErMin=10 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-11 BMatP= 1.54D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-05-0.792D-02-0.278D-02 0.723D-01 0.126D+00 0.869D-01
 Coeff-Com: -0.865D+00-0.128D+01 0.751D+00 0.212D+01
 Coeff:      0.940D-05-0.792D-02-0.278D-02 0.723D-01 0.126D+00 0.869D-01
 Coeff:     -0.865D+00-0.128D+01 0.751D+00 0.212D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.73D-04 DE=-4.87D-10 OVMax= 5.60D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.48D-07    CP:  1.01D+00  1.08D+00  5.65D-01  1.10D+00  8.63D-01
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2747.58501554538     Delta-E=       -0.000000000728 Rises=F Damp=F
 DIIS: error= 9.01D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58501554538     IErMin=11 ErrMin= 9.01D-08
 ErrMax= 9.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 9.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.378D-02-0.164D-02 0.267D-01 0.546D-01 0.915D-01
 Coeff-Com: -0.161D+00-0.755D+00 0.576D-01 0.796D+00 0.895D+00
 Coeff:      0.106D-04-0.378D-02-0.164D-02 0.267D-01 0.546D-01 0.915D-01
 Coeff:     -0.161D+00-0.755D+00 0.576D-01 0.796D+00 0.895D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.15D-07 MaxDP=5.39D-05 DE=-7.28D-10 OVMax= 1.79D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.53D-08    CP:  1.01D+00  1.08D+00  5.65D-01  1.10D+00  8.61D-01
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00
 E= -2747.58501554537     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 4.63D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58501554538     IErMin=12 ErrMin= 4.63D-08
 ErrMax= 4.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-12 BMatP= 2.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.475D-07 0.156D-02 0.452D-03-0.166D-01-0.264D-01-0.603D-02
 Coeff-Com:  0.274D+00 0.117D+00-0.141D+00-0.518D+00 0.304D+00 0.101D+01
 Coeff:     -0.475D-07 0.156D-02 0.452D-03-0.166D-01-0.264D-01-0.603D-02
 Coeff:      0.274D+00 0.117D+00-0.141D+00-0.518D+00 0.304D+00 0.101D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=2.51D-05 DE= 3.64D-12 OVMax= 6.08D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.24D-08    CP:  1.01D+00  1.08D+00  5.64D-01  1.10D+00  8.74D-01
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00  1.75D+00
 E= -2747.58501554541     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 3.57D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58501554541     IErMin=13 ErrMin= 3.57D-08
 ErrMax= 3.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 7.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-05 0.133D-02 0.510D-03-0.115D-01-0.203D-01-0.207D-01
 Coeff-Com:  0.141D+00 0.172D+00-0.441D-01-0.362D+00-0.559D-01 0.394D+00
 Coeff-Com:  0.806D+00
 Coeff:     -0.205D-05 0.133D-02 0.510D-03-0.115D-01-0.203D-01-0.207D-01
 Coeff:      0.141D+00 0.172D+00-0.441D-01-0.362D+00-0.559D-01 0.394D+00
 Coeff:      0.806D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=7.78D-06 DE=-3.73D-11 OVMax= 1.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.01D+00  1.08D+00  5.63D-01  1.10D+00  8.78D-01
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  1.97D+00  1.34D+00
 E= -2747.58501554547     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58501554547     IErMin=14 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.616D-06-0.106D-03 0.189D-04 0.183D-02 0.261D-02-0.497D-02
 Coeff-Com: -0.453D-01 0.743D-02 0.413D-01 0.589D-01-0.118D+00-0.227D+00
 Coeff-Com:  0.260D+00 0.102D+01
 Coeff:     -0.616D-06-0.106D-03 0.189D-04 0.183D-02 0.261D-02-0.497D-02
 Coeff:     -0.453D-01 0.743D-02 0.413D-01 0.589D-01-0.118D+00-0.227D+00
 Coeff:      0.260D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.99D-08 MaxDP=4.16D-06 DE=-6.28D-11 OVMax= 7.47D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.58D-09    CP:  1.01D+00  1.08D+00  5.63D-01  1.10D+00  8.79D-01
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  2.06D+00  1.58D+00  1.71D+00
 E= -2747.58501554548     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 2.51D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58501554548     IErMin=15 ErrMin= 2.51D-08
 ErrMax= 2.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-05-0.711D-03-0.254D-03 0.619D-02 0.111D-01 0.106D-01
 Coeff-Com: -0.797D-01-0.855D-01 0.212D-01 0.199D+00 0.180D-01-0.235D+00
 Coeff-Com: -0.397D+00 0.101D+00 0.143D+01
 Coeff:      0.100D-05-0.711D-03-0.254D-03 0.619D-02 0.111D-01 0.106D-01
 Coeff:     -0.797D-01-0.855D-01 0.212D-01 0.199D+00 0.180D-01-0.235D+00
 Coeff:     -0.397D+00 0.101D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.23D-08 MaxDP=5.21D-06 DE=-1.00D-11 OVMax= 9.27D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.49D-09    CP:  1.01D+00  1.08D+00  5.63D-01  1.10D+00  8.79D-01
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  2.14D+00  1.77D+00  2.43D+00  1.97D+00
 E= -2747.58501554547     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.96D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58501554548     IErMin=16 ErrMin= 1.96D-08
 ErrMax= 1.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-13 BMatP= 6.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-06 0.908D-04-0.324D-04-0.180D-02-0.263D-02 0.659D-02
 Coeff-Com:  0.389D-01 0.513D-02-0.646D-01-0.411D-01 0.125D+00 0.237D+00
 Coeff-Com: -0.317D+00-0.105D+01 0.684D-01 0.199D+01
 Coeff:      0.686D-06 0.908D-04-0.324D-04-0.180D-02-0.263D-02 0.659D-02
 Coeff:      0.389D-01 0.513D-02-0.646D-01-0.411D-01 0.125D+00 0.237D+00
 Coeff:     -0.317D+00-0.105D+01 0.684D-01 0.199D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.10D-08 MaxDP=4.93D-06 DE= 1.82D-11 OVMax= 1.88D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.57D-09    CP:  1.01D+00  1.08D+00  5.63D-01  1.10D+00  8.77D-01
                    CP:  1.22D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  2.27D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58501554544     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 1.02D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58501554548     IErMin=17 ErrMin= 1.02D-08
 ErrMax= 1.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-13 BMatP= 4.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-06 0.553D-03 0.174D-03-0.489D-02-0.896D-02-0.632D-02
 Coeff-Com:  0.626D-01 0.737D-01-0.358D-01-0.150D+00 0.289D-03 0.206D+00
 Coeff-Com:  0.231D+00-0.181D+00-0.104D+01 0.280D+00 0.157D+01
 Coeff:     -0.695D-06 0.553D-03 0.174D-03-0.489D-02-0.896D-02-0.632D-02
 Coeff:      0.626D-01 0.737D-01-0.358D-01-0.150D+00 0.289D-03 0.206D+00
 Coeff:      0.231D+00-0.181D+00-0.104D+01 0.280D+00 0.157D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.73D-08 MaxDP=5.02D-06 DE= 2.91D-11 OVMax= 1.63D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.66D-08    CP:  1.01D+00  1.08D+00  5.63D-01  1.10D+00  8.74D-01
                    CP:  1.23D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  2.40D+00  1.89D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.39D+00
 E= -2747.58501554551     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 2.17D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58501554551     IErMin=18 ErrMin= 2.17D-09
 ErrMax= 2.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 1.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-07-0.535D-04-0.137D-04 0.674D-03 0.102D-02-0.480D-03
 Coeff-Com: -0.104D-01-0.694D-02 0.139D-01 0.164D-01-0.195D-01-0.521D-01
 Coeff-Com:  0.315D-01 0.188D+00 0.479D-01-0.331D+00-0.116D+00 0.124D+01
 Coeff:     -0.635D-07-0.535D-04-0.137D-04 0.674D-03 0.102D-02-0.480D-03
 Coeff:     -0.104D-01-0.694D-02 0.139D-01 0.164D-01-0.195D-01-0.521D-01
 Coeff:      0.315D-01 0.188D+00 0.479D-01-0.331D+00-0.116D+00 0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.40D-09 MaxDP=9.84D-07 DE=-7.73D-11 OVMax= 3.42D-07

 Error on total polarization charges =  0.01446
 SCF Done:  E(UBHandHLYP) =  -2747.58501555     A.U. after   18 cycles
            NFock= 18  Conv=0.84D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739147976830D+03 PE=-9.653450509445D+03 EE= 2.593557200935D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 20:36:14 2021, MaxMem=  4294967296 cpu:      2560.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13332974D+03


 **** Warning!!: The largest beta MO coefficient is  0.13475761D+03

 Leave Link  801 at Wed Jul 21 20:36:15 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 20:36:16 2021, MaxMem=  4294967296 cpu:        13.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 20:36:16 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 20:40:48 2021, MaxMem=  4294967296 cpu:      4298.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.13D+00 5.16D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.82D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.95D-03 7.36D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-05 6.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-07 4.61D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-09 4.90D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.47D-11 4.16D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.27D-13 2.99D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.81D-15 5.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.95D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 20:58:53 2021, MaxMem=  4294967296 cpu:     17326.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Wed Jul 21 20:59:03 2021, MaxMem=  4294967296 cpu:       155.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 20:59:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 21:02:41 2021, MaxMem=  4294967296 cpu:      3459.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.45420437D-01-6.38832885D+00-2.90143142D+00
 Polarizability= 1.71383141D+02-2.40141613D+00 1.54058728D+02
                 3.87185758D+00 2.35593887D+00 1.40171177D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000803766   -0.000200668    0.000435447
      2        6          -0.000118753    0.000151211    0.000091973
      3        1           0.000771767   -0.000024881   -0.000442974
      4        1          -0.000125853    0.000029683   -0.000165085
      5        1          -0.000032600   -0.000030150   -0.000038628
      6        7           0.000049562   -0.000023834    0.000472370
      7        1          -0.000223992    0.000020869    0.000235497
      8        1           0.000580835    0.000225508   -0.000298368
      9        6          -0.000067420    0.000753363   -0.000123249
     10        1           0.000250605   -0.000518992   -0.000170583
     11        8          -0.000036684   -0.000062276   -0.000056240
     12        1           0.000163687   -0.000017245   -0.000011624
     13        8          -0.000718580   -0.000144647   -0.000483935
     14        1           0.000496278    0.000207047    0.000336083
     15        6          -0.000091053   -0.000086210   -0.000055022
     16        7           0.001211715    0.000028849    0.000374594
     17        1          -0.000024219   -0.000031718   -0.000120197
     18        1          -0.000525217    0.000435441    0.000134394
     19        8           0.000029425   -0.000225364   -0.000106655
     20        6          -0.000273197   -0.000251490    0.000168473
     21        1           0.000008745   -0.000172347   -0.000196804
     22        6          -0.000334834   -0.000156594    0.000197839
     23        1           0.000004778   -0.000199497   -0.000322170
     24        8           0.000033693   -0.000006483   -0.000074907
     25        1           0.000083411    0.000710207    0.000141355
     26        1           0.000164996   -0.000103650    0.000081850
     27       29          -0.000900936   -0.000195746    0.000407697
     28       17           0.000427607   -0.000110384   -0.000411131
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001211715 RMS     0.000335170
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 21:02:41 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001995611 RMS     0.000399272
 Search for a local minimum.
 Step number  10 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .39927D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0  1  0 -1  0
     Eigenvalues ---    0.00198   0.00216   0.00264   0.00300   0.00473
     Eigenvalues ---    0.00488   0.00914   0.01321   0.01360   0.01503
     Eigenvalues ---    0.01792   0.02181   0.02477   0.03319   0.03683
     Eigenvalues ---    0.03753   0.03982   0.04488   0.04646   0.04698
     Eigenvalues ---    0.04744   0.04830   0.04897   0.04908   0.04998
     Eigenvalues ---    0.05307   0.05534   0.05774   0.05880   0.05923
     Eigenvalues ---    0.06156   0.06968   0.07391   0.08560   0.09364
     Eigenvalues ---    0.10341   0.12419   0.13146   0.13347   0.13638
     Eigenvalues ---    0.14462   0.15068   0.16602   0.16711   0.16953
     Eigenvalues ---    0.17122   0.17709   0.18144   0.20908   0.22733
     Eigenvalues ---    0.24762   0.24906   0.26406   0.29326   0.30919
     Eigenvalues ---    0.31078   0.33743   0.34160   0.36215   0.36269
     Eigenvalues ---    0.36426   0.36461   0.36731   0.36854   0.37062
     Eigenvalues ---    0.37151   0.37963   0.47162   0.47666   0.47725
     Eigenvalues ---    0.47980   0.50275   0.51631   0.55681   0.55921
     Eigenvalues ---    0.83036   0.86126   0.92659
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9
 RFO step:  Lambda=-5.22237033D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  4.34D-04 SmlDif=  1.00D-05
 RMS Error=  0.1467189321D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.93171    0.06829
 Iteration  1 RMS(Cart)=  0.03891698 RMS(Int)=  0.00057937
 Iteration  2 RMS(Cart)=  0.00092198 RMS(Int)=  0.00006768
 Iteration  3 RMS(Cart)=  0.00000056 RMS(Int)=  0.00006768
 ITry= 1 IFail=0 DXMaxC= 1.94D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88844  -0.00024  -0.00006  -0.00076  -0.00082   2.88762
    R2        2.04839   0.00073   0.00002   0.00254   0.00256   2.05096
    R3        2.05055  -0.00012   0.00000  -0.00077  -0.00078   2.04977
    R4        2.04886   0.00003  -0.00001  -0.00010  -0.00010   2.04876
    R5        2.78183   0.00102  -0.00010   0.00229   0.00218   2.78401
    R6        2.86935   0.00042   0.00003   0.00099   0.00102   2.87037
    R7        2.05375  -0.00003   0.00001  -0.00021  -0.00020   2.05355
    R8        1.91060   0.00011  -0.00001  -0.00053  -0.00054   1.91005
    R9        1.90899  -0.00005   0.00000  -0.00021  -0.00021   1.90877
   R10        3.89252   0.00003  -0.00027  -0.00906  -0.00933   3.88319
   R11        2.48104  -0.00006  -0.00003   0.00080   0.00078   2.48181
   R12        2.28765  -0.00046   0.00002  -0.00075  -0.00072   2.28693
   R13        1.81365  -0.00015  -0.00001  -0.00044  -0.00045   1.81320
   R14        2.05187  -0.00015   0.00018  -0.00057  -0.00039   2.05148
   R15        2.05005  -0.00011  -0.00002  -0.00040  -0.00041   2.04964
   R16        2.88825   0.00023   0.00001  -0.00026  -0.00025   2.88801
   R17        2.04837   0.00009  -0.00003   0.00051   0.00048   2.04884
   R18        1.90776   0.00026  -0.00001   0.00056   0.00055   1.90831
   R19        2.78076   0.00005  -0.00026  -0.00171  -0.00189   2.77887
   R20        1.90902   0.00002   0.00006   0.00080   0.00086   1.90988
   R21        3.93681   0.00064  -0.00052   0.00806   0.00751   3.94432
   R22        2.30440   0.00006   0.00007  -0.00016  -0.00010   2.30430
   R23        3.80076  -0.00012  -0.00011   0.00278   0.00259   3.80335
   R24        2.85684   0.00034  -0.00001   0.00044   0.00051   2.85734
   R25        2.05153   0.00056   0.00000   0.00159   0.00159   2.05312
   R26        2.45965   0.00016  -0.00006   0.00050   0.00044   2.46009
   R27        1.81483   0.00004   0.00004   0.00010   0.00014   1.81497
   R28        4.32556  -0.00001   0.00048  -0.00186  -0.00138   4.32418
    A1        1.95210  -0.00069  -0.00023  -0.00957  -0.00980   1.94230
    A2        1.90361   0.00023   0.00003   0.00335   0.00337   1.90698
    A3        1.93906   0.00001   0.00003   0.00302   0.00304   1.94210
    A4        1.89773   0.00029   0.00008   0.00289   0.00297   1.90070
    A5        1.88906   0.00024   0.00006  -0.00007  -0.00001   1.88904
    A6        1.88051  -0.00006   0.00005   0.00073   0.00076   1.88128
    A7        1.94454  -0.00038  -0.00022  -0.00283  -0.00304   1.94150
    A8        1.92692  -0.00095  -0.00014  -0.00648  -0.00662   1.92030
    A9        1.89374   0.00064   0.00021   0.00781   0.00801   1.90175
   A10        1.89176   0.00166  -0.00002   0.00727   0.00724   1.89899
   A11        1.91468  -0.00056   0.00008  -0.00304  -0.00295   1.91173
   A12        1.89155  -0.00042   0.00010  -0.00284  -0.00273   1.88882
   A13        1.91774  -0.00071   0.00014   0.00020   0.00027   1.91801
   A14        1.91468  -0.00024   0.00005   0.00112   0.00106   1.91574
   A15        2.01900   0.00200  -0.00034   0.00069   0.00027   2.01926
   A16        1.84539   0.00029   0.00003   0.00270   0.00283   1.84822
   A17        1.75684  -0.00023   0.00032   0.01759   0.01793   1.77476
   A18        1.99484  -0.00126  -0.00013  -0.01995  -0.02008   1.97476
   A19        2.06054  -0.00039   0.00006  -0.00170  -0.00163   2.05891
   A20        2.13846   0.00102  -0.00002   0.00309   0.00308   2.14154
   A21        2.08365  -0.00062  -0.00005  -0.00134  -0.00139   2.08225
   A22        1.98780  -0.00011   0.00006   0.00058   0.00063   1.98844
   A23        1.90389  -0.00028  -0.00002  -0.00057  -0.00059   1.90330
   A24        1.93164   0.00096  -0.00092   0.00750   0.00659   1.93823
   A25        1.89814  -0.00030   0.00028  -0.00232  -0.00203   1.89611
   A26        1.90471  -0.00019   0.00012  -0.00112  -0.00101   1.90370
   A27        1.88281   0.00018   0.00024   0.00028   0.00052   1.88333
   A28        1.94167  -0.00039   0.00031  -0.00391  -0.00360   1.93807
   A29        1.91158   0.00016  -0.00028   0.00625   0.00586   1.91744
   A30        1.84992  -0.00004   0.00000  -0.00115  -0.00106   1.84886
   A31        1.94551   0.00005   0.00023   0.01567   0.01591   1.96141
   A32        1.91720   0.00000   0.00084  -0.00255  -0.00181   1.91539
   A33        1.92930   0.00004  -0.00169   0.00039  -0.00139   1.92790
   A34        1.90871  -0.00022   0.00100  -0.01891  -0.01794   1.89078
   A35        2.03216  -0.00013  -0.00082   0.00072  -0.00028   2.03188
   A36        1.93594   0.00066  -0.00118   0.00671   0.00551   1.94145
   A37        1.91758  -0.00017  -0.00077   0.00334   0.00253   1.92011
   A38        1.91471  -0.00039   0.00096  -0.00595  -0.00498   1.90973
   A39        1.86772  -0.00025  -0.00023  -0.00225  -0.00238   1.86533
   A40        1.92921  -0.00014   0.00059  -0.00154  -0.00097   1.92824
   A41        1.89782   0.00030   0.00060  -0.00025   0.00034   1.89816
   A42        2.11452   0.00035  -0.00044   0.00174   0.00132   2.11584
   A43        2.07531  -0.00024   0.00018  -0.00063  -0.00046   2.07485
   A44        2.09283  -0.00012   0.00024  -0.00103  -0.00080   2.09203
   A45        1.98654   0.00014   0.00000   0.00048   0.00048   1.98702
   A46        1.73374  -0.00033  -0.00042  -0.01351  -0.01400   1.71974
   A47        1.59587   0.00048  -0.00020   0.01370   0.01348   1.60935
   A48        1.39337   0.00005   0.00004  -0.00428  -0.00410   1.38927
   A49        2.60172  -0.00032  -0.00137   0.02351   0.02206   2.62378
   A50        1.63887  -0.00027   0.00013  -0.01072  -0.00997   1.62890
   A51        3.12711  -0.00028  -0.00038  -0.01778  -0.01810   3.10901
   A52        3.30579  -0.00014  -0.00116  -0.01816  -0.01933   3.28646
    D1        1.02540   0.00065  -0.00017  -0.00853  -0.00869   1.01670
    D2       -1.07761  -0.00055   0.00009  -0.01145  -0.01137  -1.08898
    D3        3.13502   0.00014  -0.00007  -0.00894  -0.00901   3.12601
    D4       -1.07439   0.00057  -0.00014  -0.00830  -0.00843  -1.08282
    D5        3.10579  -0.00063   0.00013  -0.01122  -0.01110   3.09468
    D6        1.03524   0.00005  -0.00004  -0.00871  -0.00874   1.02649
    D7        3.13844   0.00050  -0.00023  -0.01313  -0.01336   3.12508
    D8        1.03543  -0.00071   0.00003  -0.01605  -0.01603   1.01940
    D9       -1.03512  -0.00002  -0.00013  -0.01354  -0.01367  -1.04879
   D10        2.51084  -0.00003   0.00067  -0.05550  -0.05483   2.45601
   D11        0.48917   0.00016   0.00052  -0.05952  -0.05901   0.43016
   D12       -1.79863   0.00040   0.00096  -0.03278  -0.03181  -1.83044
   D13       -1.64880  -0.00035   0.00034  -0.06054  -0.06020  -1.70899
   D14        2.61272  -0.00016   0.00020  -0.06456  -0.06438   2.54834
   D15        0.32491   0.00008   0.00063  -0.03782  -0.03718   0.28773
   D16        0.41352  -0.00021   0.00049  -0.06144  -0.06095   0.35257
   D17       -1.60815  -0.00002   0.00035  -0.06546  -0.06513  -1.67328
   D18        2.38723   0.00022   0.00079  -0.03872  -0.03793   2.34930
   D19       -1.28396   0.00002  -0.00041   0.00652   0.00609  -1.27786
   D20        1.82234   0.00014  -0.00037   0.00823   0.00785   1.83018
   D21        2.86490   0.00001  -0.00004   0.00938   0.00934   2.87424
   D22       -0.31199   0.00013  -0.00001   0.01109   0.01109  -0.30090
   D23        0.78793  -0.00002  -0.00018   0.01051   0.01033   0.79826
   D24       -2.38896   0.00010  -0.00015   0.01222   0.01209  -2.37688
   D25        1.58910   0.00051   0.00200   0.03867   0.04077   1.62987
   D26       -2.06056   0.00024   0.00033   0.06441   0.06469  -1.99586
   D27       -2.62899   0.00045   0.00222   0.05063   0.05299  -2.57600
   D28        0.00454   0.00018   0.00054   0.07637   0.07691   0.08146
   D29       -0.66006   0.00016   0.00238   0.05593   0.05829  -0.60177
   D30        1.97347  -0.00011   0.00071   0.08167   0.08221   2.05568
   D31       -0.08851   0.00009   0.00015   0.00099   0.00114  -0.08737
   D32        3.08724  -0.00006   0.00012  -0.00076  -0.00064   3.08660
   D33        0.99666  -0.00002  -0.00265  -0.00938  -0.01199   0.98466
   D34       -1.06480   0.00000  -0.00120  -0.01282  -0.01405  -1.07885
   D35        3.13293  -0.00002  -0.00205  -0.01089  -0.01294   3.11999
   D36       -1.09869  -0.00014  -0.00214  -0.01260  -0.01471  -1.11339
   D37        3.12304  -0.00013  -0.00069  -0.01604  -0.01676   3.10628
   D38        1.03758  -0.00015  -0.00154  -0.01411  -0.01566   1.02193
   D39        3.10903   0.00000  -0.00271  -0.00985  -0.01253   3.09650
   D40        1.04757   0.00001  -0.00126  -0.01329  -0.01458   1.03299
   D41       -1.03789  -0.00001  -0.00211  -0.01136  -0.01348  -1.05136
   D42        0.46803   0.00000   0.00690   0.02497   0.03187   0.49990
   D43        2.55952   0.00001   0.00518   0.03148   0.03663   2.59615
   D44       -1.65980   0.00014   0.00610   0.02901   0.03511  -1.62469
   D45        2.49307   0.00004   0.00721   0.02571   0.03292   2.52599
   D46       -1.69862   0.00005   0.00549   0.03222   0.03768  -1.66094
   D47        0.36525   0.00018   0.00641   0.02975   0.03616   0.40141
   D48       -1.68223  -0.00020   0.00790   0.00072   0.00862  -1.67361
   D49        0.40926  -0.00019   0.00618   0.00723   0.01338   0.42265
   D50        2.47313  -0.00006   0.00710   0.00476   0.01186   2.48499
   D51        0.85382  -0.00029  -0.00539  -0.05127  -0.05668   0.79714
   D52       -2.45197  -0.00015  -0.00423  -0.03312  -0.03736  -2.48932
   D53       -1.04671  -0.00046  -0.00329  -0.07273  -0.07617  -1.12288
   D54        2.98427  -0.00002  -0.00675  -0.03224  -0.03900   2.94527
   D55       -0.32152   0.00012  -0.00559  -0.01409  -0.01967  -0.34119
   D56        1.08374  -0.00019  -0.00465  -0.05370  -0.05849   1.02525
   D57       -1.18598  -0.00014  -0.00615  -0.04745  -0.05352  -1.23950
   D58        1.79141   0.00001  -0.00500  -0.02929  -0.03419   1.75723
   D59       -3.08651  -0.00030  -0.00405  -0.06891  -0.07301   3.12367
   D60        0.05643   0.00017  -0.00142  -0.02287  -0.02432   0.03210
   D61       -3.12001   0.00017  -0.00205  -0.02013  -0.02221   3.14097
   D62        0.15410  -0.00019   0.00406   0.02017   0.02420   0.17830
   D63       -2.45443   0.00009   0.00550  -0.00731  -0.00193  -2.45636
   D64        1.77914   0.00052  -0.00554   0.01845   0.01290   1.79204
   D65       -1.32727   0.00052  -0.00490   0.01567   0.01076  -1.31651
   D66       -0.32410  -0.00003  -0.00357   0.00980   0.00625  -0.31785
   D67        2.85268  -0.00003  -0.00293   0.00703   0.00411   2.85678
   D68       -2.40831   0.00012  -0.00447   0.01303   0.00855  -2.39976
   D69        0.76847   0.00012  -0.00383   0.01026   0.00641   0.77488
   D70        3.09346   0.00015  -0.00014   0.00384   0.00370   3.09715
   D71       -0.08253   0.00016  -0.00078   0.00660   0.00582  -0.07671
         Item               Value     Threshold  Converged?
 Maximum Force            0.001996     0.000450     NO 
 RMS     Force            0.000399     0.000300     NO 
 Maximum Displacement     0.194077     0.001800     NO 
 RMS     Displacement     0.039229     0.001200     NO 
 Predicted change in Energy=-1.620271D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 21:02:41 2021, MaxMem=  4294967296 cpu:         7.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.927227    2.008956    0.775241
      2          6           0       -2.749544    0.508336    0.548197
      3          1           0       -2.026721    2.556123    0.515208
      4          1           0       -3.157839    2.187959    1.819911
      5          1           0       -3.745948    2.402145    0.183217
      6          7           0       -1.622638   -0.020881    1.335874
      7          1           0       -1.859930   -0.930356    1.707597
      8          1           0       -1.458303    0.571319    2.137469
      9          6           0       -2.491246    0.231847   -0.922854
     10          1           0       -3.664739   -0.002910    0.834450
     11          8           0       -3.499411    0.344369   -1.756966
     12          1           0       -4.339699    0.523750   -1.329903
     13          8           0       -1.395862   -0.051346   -1.352387
     14          1           0        3.098457    0.076479    1.797002
     15          6           0        3.401573    0.981801    1.280247
     16          7           0        1.071814    1.382576    0.546959
     17          1           0        3.372766    1.813215    1.976181
     18          1           0        1.036405    1.699746    1.505037
     19          8           0        1.646189   -0.677670   -0.974888
     20          6           0        2.470876    1.281250    0.105626
     21          1           0        4.425772    0.863035    0.944978
     22          6           0        2.532544    0.156680   -0.903239
     23          1           0        0.592581    2.087213    0.003574
     24          8           0        3.564039    0.047359   -1.689886
     25          1           0        2.784521    2.202136   -0.378110
     26          1           0        4.198473    0.762805   -1.600027
     27         29           0        0.087463   -0.437860    0.275558
     28         17           0       -0.095575   -2.680564    0.691368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528064   0.000000
     3  H    1.085320   2.171864   0.000000
     4  H    1.084693   2.145948   1.765566   0.000000
     5  H    1.084157   2.170839   1.757746   1.752289   0.000000
     6  N    2.477196   1.473236   2.734543   2.733150   3.421714
     7  H    3.263121   2.050721   3.688515   3.379507   4.121452
     8  H    2.465807   2.048672   2.625695   2.367021   3.521981
     9  C    2.496342   1.518932   2.772375   3.434164   2.740049
    10  H    2.143603   1.086690   3.055105   2.455196   2.492988
    11  O    3.083881   2.429602   3.496205   4.038508   2.838933
    12  H    2.938119   2.460912   3.589546   3.753360   2.484037
    13  O    3.334175   2.399567   3.268760   4.264098   3.728352
    14  H    6.409940   5.995427   5.836016   6.603038   7.406681
    15  C    6.431468   6.212593   5.703521   6.691184   7.369391
    16  N    4.054231   3.920086   3.313478   4.489878   4.937880
    17  H    6.416423   6.420633   5.642767   6.543215   7.364622
    18  H    4.042102   4.082696   3.331048   4.234286   5.011135
    19  O    5.585431   4.800923   5.115473   6.253112   6.316772
    20  C    5.487937   5.295853   4.692701   5.953430   6.317542
    21  H    7.443691   7.195026   6.684752   7.748037   8.350219
    22  C    6.004775   5.489152   5.343802   6.627375   6.755884
    23  H    3.604253   3.736210   2.709684   4.168318   4.353653
    24  O    7.215348   6.714376   6.512521   7.879371   7.905027
    25  H    5.830232   5.861133   4.906259   6.335861   6.557600
    26  H    7.613828   7.276989   6.814928   8.236647   8.305494
    27  Cu   3.914709   3.003037   3.673029   4.451060   4.771708
    28  Cl   5.478766   4.151281   5.584196   5.861193   6.278326
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010757   0.000000
     8  H    1.010080   1.612799   0.000000
     9  C    2.433146   2.944239   3.247736   0.000000
    10  H    2.102838   2.209045   2.626016   2.126103   0.000000
    11  O    3.636117   4.039310   4.402756   1.313318   2.619804
    12  H    3.845180   4.182115   4.508589   1.915118   2.327523
    13  O    2.697981   3.217379   3.545519   1.210192   3.151573
    14  H    4.744561   5.060367   4.596178   6.218242   6.831811
    15  C    5.123589   5.614480   4.951941   6.335724   7.148508
    16  N    3.138813   3.910480   3.096667   4.022427   4.943395
    17  H    5.359848   5.914425   4.990746   6.729915   7.357197
    18  H    3.171700   3.917552   2.810139   4.526997   5.044748
    19  O    4.056626   4.421815   4.569968   4.236542   5.651103
    20  C    4.468324   5.119902   4.480049   5.175101   6.310787
    21  H    6.125142   6.580872   6.010779   7.192518   8.137472
    22  C    4.723419   5.224169   5.034351   5.024390   6.438273
    23  H    3.335608   4.245495   3.325292   3.716267   4.814950
    24  O    6.005123   6.474431   6.336174   6.106460   7.657025
    25  H    5.225189   5.977759   5.195118   5.657959   6.922824
    26  H    6.566507   7.107139   6.782673   6.744836   8.266989
    27  Cu   2.054893   2.466907   2.621936   2.921376   3.818451
    28  Cl   3.133883   2.684940   3.810902   4.102083   4.464218
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959502   0.000000
    13  O    2.178347   2.999570   0.000000
    14  H    7.498955   8.081074   5.489435   0.000000
    15  C    7.566675   8.182297   5.568980   1.085599   0.000000
    16  N    5.223222   5.791775   3.428275   2.715839   2.475098
    17  H    7.957432   8.489701   6.107026   1.767372   1.084620
    18  H    5.749030   6.190504   4.140908   2.640511   2.481934
    19  O    5.304094   6.115578   3.128715   3.218881   3.304671
    20  C    6.323870   7.001320   4.342036   2.169352   1.528268
    21  H    8.389162   9.062211   6.324982   1.762492   1.084202
    22  C    6.094962   6.895252   3.959467   2.760071   2.490713
    23  H    4.783452   5.343216   3.219623   3.679518   3.277539
    24  O    7.070010   7.926261   4.972350   3.517954   3.117895
    25  H    6.696294   7.380881   4.847989   3.057464   2.149446
    26  H    7.710845   8.545788   5.658687   3.636053   2.996496
    27  Cu   4.196273   4.806450   2.236035   3.412539   3.742748
    28  Cl   5.170170   5.689091   3.574978   4.361828   5.098013
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.742719   0.000000
    18  H    1.009834   2.386093   0.000000
    19  O    2.624984   4.230175   3.489122   0.000000
    20  C    1.470516   2.143681   2.047242   2.384321   0.000000
    21  H    3.417218   1.753579   3.535754   3.712915   2.168186
    22  C    2.395753   3.426535   3.227891   1.219384   1.512042
    23  H    1.010665   3.419895   1.612917   3.116417   2.046456
    24  O    3.605200   4.073681   4.396232   2.171414   2.437489
    25  H    2.112060   2.457636   2.618120   3.153605   1.086464
    26  H    3.843132   3.817645   4.529675   2.996652   2.482463
    27  Cu   2.087245   4.330435   2.642246   2.012647   2.943615
    28  Cl   4.229983   5.820152   4.596797   3.133964   4.756651
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.738459   0.000000
    23  H    4.132578   2.883180   0.000000
    24  O    2.889709   1.301824   3.982257   0.000000
    25  H    2.497490   2.126769   2.227889   2.640354   0.000000
    26  H    2.557100   1.904789   4.162697   0.960440   2.358816
    27  Cu   4.578359   2.778751   2.589423   4.023057   3.830272
    28  Cl   5.750128   4.183268   4.866036   5.148272   5.768838
                   26         27         28
    26  H    0.000000
    27  Cu   4.675448   0.000000
    28  Cl   5.962057   2.288257   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.06D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.971924   -1.953125   -0.805288
      2          6           0       -2.764665   -0.464652   -0.528755
      3          1           0       -2.079852   -2.525287   -0.571283
      4          1           0       -3.213575   -2.092068   -1.853553
      5          1           0       -3.793405   -2.351227   -0.220412
      6          7           0       -1.633982    0.070406   -1.307018
      7          1           0       -1.857060    0.996251   -1.645659
      8          1           0       -1.486651   -0.496975   -2.129596
      9          6           0       -2.490354   -0.243372    0.948723
     10          1           0       -3.672287    0.072781   -0.790068
     11          8           0       -3.494220   -0.365814    1.786616
     12          1           0       -4.340847   -0.515052    1.360477
     13          8           0       -1.386731    0.004834    1.378809
     14          1           0        3.080931   -0.097741   -1.809196
     15          6           0        3.370973   -1.025600   -1.326001
     16          7           0        1.039665   -1.408386   -0.588037
     17          1           0        3.321533   -1.832080   -2.049566
     18          1           0        0.991249   -1.691931   -1.556036
     19          8           0        1.663563    0.587774    0.998354
     20          6           0        2.443608   -1.347883   -0.154792
     21          1           0        4.399664   -0.937169   -0.995144
     22          6           0        2.533681   -0.259761    0.891223
     23          1           0        0.551448   -2.122266   -0.065101
     24          8           0        3.572842   -0.196325    1.672802
     25          1           0        2.743643   -2.290359    0.294789
     26          1           0        4.193167   -0.919803    1.553546
     27         29           0        0.091406    0.419467   -0.246934
     28         17           0       -0.052944    2.678049   -0.584708
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7400834      0.3404257      0.3087881
 Leave Link  202 at Wed Jul 21 21:02:42 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.4864006867 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2184
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    294.061 Ang**2
 GePol: Cavity volume                                =    305.726 Ang**3
 Leave Link  301 at Wed Jul 21 21:02:42 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.46D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 21:02:42 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 21:02:42 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999527    0.030730    0.000098   -0.000756 Ang=   3.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04870143181    
 Leave Link  401 at Wed Jul 21 21:02:45 2021, MaxMem=  4294967296 cpu:        38.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14309568.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.83D-15 for   1868    495.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2161.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.74D-11 for   1536   1508.
 E= -2747.58053576737    
 DIIS: error= 5.43D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58053576737     IErMin= 1 ErrMin= 5.43D-03
 ErrMax= 5.43D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02
 IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.460 Goal=   None    Shift=    0.000
 Gap=     0.461 Goal=   None    Shift=    0.000
 GapD=    0.460 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.91D-03 MaxDP=4.74D-01              OVMax= 1.11D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.09D-03    CP:  1.03D+00
 E= -2747.58487564671     Delta-E=       -0.004339879340 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58487564671     IErMin= 2 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 3.42D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com: -0.409D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.408D-01 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.32D-04 MaxDP=3.80D-02 DE=-4.34D-03 OVMax= 2.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-04    CP:  1.03D+00  1.04D+00
 E= -2747.58504017401     Delta-E=       -0.000164527299 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58504017401     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-05 BMatP= 3.26D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com: -0.149D-01 0.225D+00 0.790D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.149D-01 0.224D+00 0.791D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.86D-04 MaxDP=4.04D-02 DE=-1.65D-04 OVMax= 1.09D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  1.03D+00  1.11D+00  3.65D-01
 E= -2747.58504730001     Delta-E=       -0.000007125999 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58504730001     IErMin= 3 ErrMin= 1.34D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-05 BMatP= 7.63D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.497D-03-0.123D+00 0.544D+00 0.578D+00
 Coeff-En:   0.000D+00 0.000D+00 0.270D+00 0.730D+00
 Coeff:      0.496D-03-0.123D+00 0.544D+00 0.579D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.89D-02 DE=-7.13D-06 OVMax= 5.73D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.00D-05    CP:  1.03D+00  1.08D+00  7.48D-01  6.36D-01
 E= -2747.58505628971     Delta-E=       -0.000008989699 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58505628971     IErMin= 5 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 7.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.577D-03-0.495D-01 0.169D+00 0.194D+00 0.686D+00
 Coeff:      0.577D-03-0.495D-01 0.169D+00 0.194D+00 0.686D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.04D-03 DE=-8.99D-06 OVMax= 3.81D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  1.03D+00  1.08D+00  7.41D-01  6.42D-01  9.65D-01
 E= -2747.58505696479     Delta-E=       -0.000000675077 Rises=F Damp=F
 DIIS: error= 1.84D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58505696479     IErMin= 6 ErrMin= 1.84D-05
 ErrMax= 1.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 1.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-04 0.160D-01-0.851D-01-0.907D-01 0.189D+00 0.971D+00
 Coeff:      0.460D-04 0.160D-01-0.851D-01-0.907D-01 0.189D+00 0.971D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.00D-03 DE=-6.75D-07 OVMax= 5.87D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.31D-06    CP:  1.03D+00  1.08D+00  7.48D-01  6.29D-01  1.28D+00
                    CP:  1.48D+00
 E= -2747.58505769478     Delta-E=       -0.000000729991 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58505769478     IErMin= 7 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-07 BMatP= 4.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-03 0.174D-01-0.639D-01-0.739D-01-0.156D+00 0.218D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.156D-03 0.174D-01-0.639D-01-0.739D-01-0.156D+00 0.218D+00
 Coeff:      0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.03D-05 MaxDP=1.37D-03 DE=-7.30D-07 OVMax= 6.46D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.06D-06    CP:  1.03D+00  1.08D+00  7.44D-01  6.34D-01  1.51D+00
                    CP:  1.88D+00  1.89D+00
 E= -2747.58505835707     Delta-E=       -0.000000662287 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58505835707     IErMin= 8 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-07 BMatP= 3.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.958D-02 0.633D-01 0.637D-01-0.265D+00-0.906D+00
 Coeff-Com:  0.360D+00 0.169D+01
 Coeff:     -0.104D-03-0.958D-02 0.633D-01 0.637D-01-0.265D+00-0.906D+00
 Coeff:      0.360D+00 0.169D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.11D-05 MaxDP=2.85D-03 DE=-6.62D-07 OVMax= 1.36D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.85D-06    CP:  1.03D+00  1.09D+00  7.40D-01  6.32D-01  1.92D+00
                    CP:  2.69D+00  3.00D+00  2.88D+00
 E= -2747.58505943515     Delta-E=       -0.000001078081 Rises=F Damp=F
 DIIS: error= 9.57D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58505943515     IErMin= 9 ErrMin= 9.57D-06
 ErrMax= 9.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-07 BMatP= 2.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.244D-01 0.102D+00 0.114D+00 0.308D-01-0.688D+00
 Coeff-Com: -0.105D+01 0.906D+00 0.161D+01
 Coeff:      0.124D-03-0.244D-01 0.102D+00 0.114D+00 0.308D-01-0.688D+00
 Coeff:     -0.105D+01 0.906D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=4.53D-03 DE=-1.08D-06 OVMax= 2.00D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.67D-05    CP:  1.03D+00  1.09D+00  7.35D-01  6.36D-01  2.48D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58506030553     Delta-E=       -0.000000870383 Rises=F Damp=F
 DIIS: error= 3.23D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58506030553     IErMin=10 ErrMin= 3.23D-06
 ErrMax= 3.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-08 BMatP= 1.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-04-0.692D-02 0.195D-01 0.258D-01 0.102D+00 0.448D-01
 Coeff-Com: -0.573D+00-0.210D+00 0.661D+00 0.936D+00
 Coeff:      0.891D-04-0.692D-02 0.195D-01 0.258D-01 0.102D+00 0.448D-01
 Coeff:     -0.573D+00-0.210D+00 0.661D+00 0.936D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.96D-03 DE=-8.70D-07 OVMax= 7.90D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.04D-06    CP:  1.03D+00  1.09D+00  7.29D-01  6.43D-01  2.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2747.58506042091     Delta-E=       -0.000000115386 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58506042091     IErMin=11 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 2.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.907D-05 0.411D-02-0.194D-01-0.195D-01 0.114D-01 0.170D+00
 Coeff-Com:  0.119D+00-0.249D+00-0.232D+00 0.181D+00 0.103D+01
 Coeff:     -0.907D-05 0.411D-02-0.194D-01-0.195D-01 0.114D-01 0.170D+00
 Coeff:      0.119D+00-0.249D+00-0.232D+00 0.181D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=5.68D-04 DE=-1.15D-07 OVMax= 2.19D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.44D-07    CP:  1.03D+00  1.09D+00  7.26D-01  6.47D-01  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.30D+00
 E= -2747.58506043170     Delta-E=       -0.000000010789 Rises=F Damp=F
 DIIS: error= 9.26D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58506043170     IErMin=12 ErrMin= 9.26D-07
 ErrMax= 9.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 4.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-04 0.151D-02-0.585D-02-0.628D-02-0.815D-02 0.309D-01
 Coeff-Com:  0.781D-01-0.318D-01-0.111D+00-0.459D-01 0.238D+00 0.860D+00
 Coeff:     -0.100D-04 0.151D-02-0.585D-02-0.628D-02-0.815D-02 0.309D-01
 Coeff:      0.781D-01-0.318D-01-0.111D+00-0.459D-01 0.238D+00 0.860D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.65D-07 MaxDP=9.92D-05 DE=-1.08D-08 OVMax= 3.12D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.22D-07    CP:  1.03D+00  1.09D+00  7.26D-01  6.47D-01  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.35D+00  1.21D+00
 E= -2747.58506043388     Delta-E=       -0.000000002179 Rises=F Damp=F
 DIIS: error= 8.83D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58506043388     IErMin=13 ErrMin= 8.83D-07
 ErrMax= 8.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05-0.157D-02 0.778D-02 0.776D-02-0.885D-02-0.743D-01
 Coeff-Com: -0.326D-01 0.114D+00 0.777D-01-0.106D+00-0.435D+00 0.259D+00
 Coeff-Com:  0.119D+01
 Coeff:      0.150D-05-0.157D-02 0.778D-02 0.776D-02-0.885D-02-0.743D-01
 Coeff:     -0.326D-01 0.114D+00 0.777D-01-0.106D+00-0.435D+00 0.259D+00
 Coeff:      0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.70D-07 MaxDP=9.95D-05 DE=-2.18D-09 OVMax= 3.45D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  1.03D+00  1.09D+00  7.25D-01  6.48D-01  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.39D+00  1.46D+00  2.10D+00
 E= -2747.58506043668     Delta-E=       -0.000000002796 Rises=F Damp=F
 DIIS: error= 7.29D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58506043668     IErMin=14 ErrMin= 7.29D-07
 ErrMax= 7.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-10 BMatP= 1.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-05-0.156D-02 0.641D-02 0.659D-02 0.495D-02-0.395D-01
 Coeff-Com: -0.685D-01 0.472D-01 0.104D+00 0.151D-01-0.279D+00-0.668D+00
 Coeff-Com:  0.218D+00 0.165D+01
 Coeff:      0.857D-05-0.156D-02 0.641D-02 0.659D-02 0.495D-02-0.395D-01
 Coeff:     -0.685D-01 0.472D-01 0.104D+00 0.151D-01-0.279D+00-0.668D+00
 Coeff:      0.218D+00 0.165D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.52D-04 DE=-2.80D-09 OVMax= 6.29D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.25D-07    CP:  1.03D+00  1.09D+00  7.24D-01  6.48D-01  2.71D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.41D+00  1.72D+00  3.00D+00  2.81D+00
 E= -2747.58506043992     Delta-E=       -0.000000003236 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58506043992     IErMin=15 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-10 BMatP= 6.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-05 0.696D-03-0.403D-02-0.425D-02 0.118D-01 0.501D-01
 Coeff-Com: -0.379D-02-0.857D-01-0.191D-01 0.109D+00 0.270D+00-0.597D+00
 Coeff-Com: -0.102D+01 0.874D+00 0.142D+01
 Coeff:      0.287D-05 0.696D-03-0.403D-02-0.425D-02 0.118D-01 0.501D-01
 Coeff:     -0.379D-02-0.857D-01-0.191D-01 0.109D+00 0.270D+00-0.597D+00
 Coeff:     -0.102D+01 0.874D+00 0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.68D-04 DE=-3.24D-09 OVMax= 7.75D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.72D-07    CP:  1.03D+00  1.09D+00  7.24D-01  6.48D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.41D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58506044217     Delta-E=       -0.000000002259 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58506044217     IErMin=16 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-05 0.933D-03-0.429D-02-0.470D-02 0.378D-02 0.375D-01
 Coeff-Com:  0.257D-01-0.582D-01-0.489D-01 0.456D-01 0.233D+00-0.542D-02
 Coeff-Com: -0.557D+00-0.269D+00 0.657D+00 0.945D+00
 Coeff:     -0.196D-05 0.933D-03-0.429D-02-0.470D-02 0.378D-02 0.375D-01
 Coeff:      0.257D-01-0.582D-01-0.489D-01 0.456D-01 0.233D+00-0.542D-02
 Coeff:     -0.557D+00-0.269D+00 0.657D+00 0.945D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=6.38D-07 MaxDP=7.63D-05 DE=-2.26D-09 OVMax= 3.64D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.61D-07    CP:  1.03D+00  1.10D+00  7.24D-01  6.48D-01  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.40D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00
 E= -2747.58506044248     Delta-E=       -0.000000000306 Rises=F Damp=F
 DIIS: error= 7.56D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58506044248     IErMin=17 ErrMin= 7.56D-08
 ErrMax= 7.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.108D-05 0.123D-03-0.375D-03-0.576D-03-0.104D-02 0.163D-03
 Coeff-Com:  0.816D-02 0.613D-03-0.988D-02-0.862D-02 0.122D-01 0.117D+00
 Coeff-Com:  0.444D-01-0.252D+00-0.962D-01 0.273D+00 0.912D+00
 Coeff:     -0.108D-05 0.123D-03-0.375D-03-0.576D-03-0.104D-02 0.163D-03
 Coeff:      0.816D-02 0.613D-03-0.988D-02-0.862D-02 0.122D-01 0.117D+00
 Coeff:      0.444D-01-0.252D+00-0.962D-01 0.273D+00 0.912D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=2.46D-05 DE=-3.06D-10 OVMax= 8.17D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.16D-08    CP:  1.03D+00  1.10D+00  7.24D-01  6.47D-01  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.40D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.26D+00
 E= -2747.58506044253     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 3.46D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58506044253     IErMin=18 ErrMin= 3.46D-08
 ErrMax= 3.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-12 BMatP= 1.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-06-0.254D-03 0.121D-02 0.123D-02-0.117D-02-0.110D-01
 Coeff-Com: -0.585D-02 0.169D-01 0.124D-01-0.149D-01-0.662D-01 0.225D-01
 Coeff-Com:  0.171D+00 0.321D-01-0.208D+00-0.223D+00 0.166D+00 0.111D+01
 Coeff:      0.403D-06-0.254D-03 0.121D-02 0.123D-02-0.117D-02-0.110D-01
 Coeff:     -0.585D-02 0.169D-01 0.124D-01-0.149D-01-0.662D-01 0.225D-01
 Coeff:      0.171D+00 0.321D-01-0.208D+00-0.223D+00 0.166D+00 0.111D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.18D-08 MaxDP=9.68D-06 DE=-4.73D-11 OVMax= 2.57D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.03D+00  1.10D+00  7.24D-01  6.47D-01  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.40D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.79D+00  1.36D+00  1.46D+00
 E= -2747.58506044258     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58506044258     IErMin=19 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 4.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.905D-07 0.391D-04-0.215D-03-0.198D-03 0.431D-03 0.255D-02
 Coeff-Com:  0.107D-03-0.413D-02-0.138D-02 0.483D-02 0.143D-01-0.238D-01
 Coeff-Com: -0.491D-01 0.329D-01 0.642D-01 0.129D-01-0.185D+00-0.283D+00
 Coeff-Com:  0.142D+01
 Coeff:      0.905D-07 0.391D-04-0.215D-03-0.198D-03 0.431D-03 0.255D-02
 Coeff:      0.107D-03-0.413D-02-0.138D-02 0.483D-02 0.143D-01-0.238D-01
 Coeff:     -0.491D-01 0.329D-01 0.642D-01 0.129D-01-0.185D+00-0.283D+00
 Coeff:      0.142D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.05D-08 MaxDP=5.77D-06 DE=-5.73D-11 OVMax= 1.20D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.03D+00  1.10D+00  7.24D-01  6.47D-01  2.73D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.40D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  1.40D+00  1.53D+00  1.25D+00
 E= -2747.58506044261     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58506044261     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-06 0.754D-04-0.361D-03-0.363D-03 0.358D-03 0.333D-02
 Coeff-Com:  0.164D-02-0.516D-02-0.357D-02 0.462D-02 0.199D-01-0.921D-02
 Coeff-Com: -0.528D-01-0.455D-02 0.644D-01 0.630D-01-0.654D-01-0.341D+00
 Coeff-Com:  0.177D+00 0.115D+01
 Coeff:     -0.107D-06 0.754D-04-0.361D-03-0.363D-03 0.358D-03 0.333D-02
 Coeff:      0.164D-02-0.516D-02-0.357D-02 0.462D-02 0.199D-01-0.921D-02
 Coeff:     -0.528D-01-0.455D-02 0.644D-01 0.630D-01-0.654D-01-0.341D+00
 Coeff:      0.177D+00 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.20D-08 MaxDP=4.03D-06 DE=-2.36D-11 OVMax= 8.26D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58506044254     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 1.90D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58506044261     IErMin=20 ErrMin= 1.90D-08
 ErrMax= 1.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-13 BMatP= 6.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.685D-04 0.620D-04-0.193D-03-0.921D-03 0.791D-04
 Coeff-Com:  0.156D-02 0.387D-03-0.203D-02-0.528D-02 0.115D-01 0.202D-01
 Coeff-Com: -0.184D-01-0.271D-01 0.197D-02 0.966D-01 0.106D+00-0.778D+00
 Coeff-Com:  0.189D+00 0.141D+01
 Coeff:     -0.119D-04 0.685D-04 0.620D-04-0.193D-03-0.921D-03 0.791D-04
 Coeff:      0.156D-02 0.387D-03-0.203D-02-0.528D-02 0.115D-01 0.202D-01
 Coeff:     -0.184D-01-0.271D-01 0.197D-02 0.966D-01 0.106D+00-0.778D+00
 Coeff:      0.189D+00 0.141D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.16D-08 MaxDP=8.40D-06 DE= 7.00D-11 OVMax= 9.51D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.92D-08    CP:  1.00D+00
 E= -2747.58506044251     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58506044261     IErMin=20 ErrMin= 1.44D-08
 ErrMax= 1.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-13 BMatP= 3.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04 0.383D-05-0.112D-03-0.274D-03 0.158D-03 0.662D-03
 Coeff-Com: -0.640D-05-0.111D-02-0.294D-02 0.468D-02 0.123D-01-0.267D-02
 Coeff-Com: -0.194D-01-0.150D-01 0.339D-01 0.134D+00-0.983D-01-0.723D+00
 Coeff-Com:  0.898D-01 0.159D+01
 Coeff:      0.106D-04 0.383D-05-0.112D-03-0.274D-03 0.158D-03 0.662D-03
 Coeff:     -0.640D-05-0.111D-02-0.294D-02 0.468D-02 0.123D-01-0.267D-02
 Coeff:     -0.194D-01-0.150D-01 0.339D-01 0.134D+00-0.983D-01-0.723D+00
 Coeff:      0.898D-01 0.159D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=6.99D-06 DE= 3.27D-11 OVMax= 1.09D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  1.93D+00
 E= -2747.58506044256     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 9.27D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58506044261     IErMin=20 ErrMin= 9.27D-09
 ErrMax= 9.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 2.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-05 0.769D-04 0.181D-03-0.243D-03-0.388D-03 0.200D-03
 Coeff-Com:  0.778D-03 0.113D-02-0.642D-02-0.723D-02 0.124D-01 0.103D-01
 Coeff-Com: -0.723D-02-0.541D-01-0.417D-01 0.477D+00-0.171D+00-0.872D+00
 Coeff-Com:  0.297D-01 0.163D+01
 Coeff:     -0.337D-05 0.769D-04 0.181D-03-0.243D-03-0.388D-03 0.200D-03
 Coeff:      0.778D-03 0.113D-02-0.642D-02-0.723D-02 0.124D-01 0.103D-01
 Coeff:     -0.723D-02-0.541D-01-0.417D-01 0.477D+00-0.171D+00-0.872D+00
 Coeff:      0.297D-01 0.163D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.73D-08 MaxDP=3.20D-06 DE=-5.18D-11 OVMax= 9.69D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.10D-09    CP:  1.00D+00  2.61D+00  2.23D+00
 E= -2747.58506044250     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 4.33D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58506044261     IErMin=20 ErrMin= 4.33D-09
 ErrMax= 4.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-04 0.111D-03-0.120D-03-0.344D-03 0.649D-04 0.669D-03
 Coeff-Com:  0.160D-02-0.376D-02-0.717D-02 0.436D-02 0.113D-01 0.461D-02
 Coeff-Com: -0.303D-01-0.756D-01 0.160D+00 0.307D+00-0.231D+00-0.743D+00
 Coeff-Com:  0.324D+00 0.128D+01
 Coeff:      0.658D-04 0.111D-03-0.120D-03-0.344D-03 0.649D-04 0.669D-03
 Coeff:      0.160D-02-0.376D-02-0.717D-02 0.436D-02 0.113D-01 0.461D-02
 Coeff:     -0.303D-01-0.756D-01 0.160D+00 0.307D+00-0.231D+00-0.743D+00
 Coeff:      0.324D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.23D-06 DE= 6.18D-11 OVMax= 5.61D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.36D-09    CP:  1.00D+00  2.94D+00  3.00D+00  1.57D+00
 E= -2747.58506044243     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.93D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58506044261     IErMin=20 ErrMin= 1.93D-09
 ErrMax= 1.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-15 BMatP= 3.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-04 0.704D-04 0.515D-04-0.684D-04-0.163D-03-0.131D-03
 Coeff-Com:  0.157D-02 0.101D-02-0.409D-02-0.991D-03 0.474D-02 0.167D-01
 Coeff-Com:  0.178D-02-0.145D+00 0.125D+00 0.252D+00-0.175D+00-0.486D+00
 Coeff-Com:  0.278D+00 0.113D+01
 Coeff:     -0.370D-04 0.704D-04 0.515D-04-0.684D-04-0.163D-03-0.131D-03
 Coeff:      0.157D-02 0.101D-02-0.409D-02-0.991D-03 0.474D-02 0.167D-01
 Coeff:      0.178D-02-0.145D+00 0.125D+00 0.252D+00-0.175D+00-0.486D+00
 Coeff:      0.278D+00 0.113D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=2.09D-06 DE= 6.09D-11 OVMax= 2.55D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.24D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.67D+00  1.97D+00
 E= -2747.58506044259     Delta-E=       -0.000000000160 Rises=F Damp=F
 DIIS: error= 8.92D-10 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58506044261     IErMin=20 ErrMin= 8.92D-10
 ErrMax= 8.92D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 8.36D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.84D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.99D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.05D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.11D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.358D-03 0.452D-03-0.705D-03-0.723D-03 0.311D-04 0.314D-02
 Coeff-Com:  0.250D-02-0.404D-01 0.436D-02 0.859D-01 0.466D-01-0.175D+00
 Coeff-Com: -0.107D+00 0.270D+00 0.911D+00
 Coeff:      0.358D-03 0.452D-03-0.705D-03-0.723D-03 0.311D-04 0.314D-02
 Coeff:      0.250D-02-0.404D-01 0.436D-02 0.859D-01 0.466D-01-0.175D+00
 Coeff:     -0.107D+00 0.270D+00 0.911D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.09D-09 MaxDP=3.29D-07 DE=-1.60D-10 OVMax= 5.62D-08

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58506044     A.U. after   26 cycles
            NFock= 26  Conv=0.21D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142035020D+03 PE=-9.652117916112D+03 EE= 2.592904419963D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 21:06:39 2021, MaxMem=  4294967296 cpu:      3707.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13708454D+03


 **** Warning!!: The largest beta MO coefficient is  0.13664070D+03

 Leave Link  801 at Wed Jul 21 21:06:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 21:06:40 2021, MaxMem=  4294967296 cpu:        11.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 21:06:40 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 21:11:11 2021, MaxMem=  4294967296 cpu:      4311.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.19D+00 5.16D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-03 6.91D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-05 7.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-07 4.72D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-09 4.73D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-15 3.49D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.12D-16 1.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 21:29:19 2021, MaxMem=  4294967296 cpu:     17380.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed Jul 21 21:29:30 2021, MaxMem=  4294967296 cpu:       161.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 21:29:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 21:33:09 2021, MaxMem=  4294967296 cpu:      3492.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.54040858D-01-6.56983736D+00-2.60915461D+00
 Polarizability= 1.71818407D+02-2.46495136D+00 1.54204364D+02
                 3.95775462D+00 2.28328677D+00 1.39530027D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000041502    0.000216129    0.000021867
      2        6          -0.000278508   -0.000036005    0.000043205
      3        1           0.000163448    0.000211216   -0.000005666
      4        1          -0.000031413    0.000049549    0.000133013
      5        1          -0.000065973   -0.000207962   -0.000029127
      6        7           0.000049423   -0.000277395   -0.000335427
      7        1           0.000013490    0.000013464    0.000069547
      8        1          -0.000080830   -0.000093719   -0.000063776
      9        6          -0.000052393   -0.000097771   -0.000011972
     10        1           0.000045497   -0.000161480    0.000042014
     11        8           0.000025401    0.000007262   -0.000067233
     12        1           0.000044489    0.000205491    0.000034764
     13        8           0.000163795   -0.000001313    0.000219106
     14        1           0.000211081    0.000100044    0.000198922
     15        6           0.000014236   -0.000144124   -0.000164464
     16        7          -0.000357632   -0.000353480   -0.000166069
     17        1           0.000011729    0.000002125    0.000020571
     18        1           0.000089455    0.000027530    0.000045302
     19        8          -0.000003533   -0.000001946   -0.000031916
     20        6           0.000101652    0.000263058   -0.000109215
     21        1           0.000022282    0.000034341    0.000085413
     22        6           0.000066775    0.000295789   -0.000168416
     23        1           0.000234274    0.000189959   -0.000029251
     24        8           0.000035825   -0.000009354    0.000178814
     25        1          -0.000132721   -0.000284266    0.000051754
     26        1          -0.000006763    0.000021929   -0.000098827
     27       29          -0.000239944   -0.000109667    0.000115351
     28       17          -0.000001638    0.000140594    0.000021715
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000357632 RMS     0.000140168
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 21:33:09 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000434204 RMS     0.000135028
 Search for a local minimum.
 Step number  11 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13503D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.49D-05 DEPred=-1.62D-04 R= 2.77D-01
 Trust test= 2.77D-01 RLast= 3.05D-01 DXMaxT set to 4.24D-01
 ITU=  0  0  0  0  0  1  0  1  0 -1  0
     Eigenvalues ---   -0.00177   0.00178   0.00221   0.00261   0.00289
     Eigenvalues ---    0.00406   0.00482   0.01048   0.01250   0.01476
     Eigenvalues ---    0.01565   0.02029   0.02248   0.02904   0.03334
     Eigenvalues ---    0.03689   0.03857   0.04316   0.04506   0.04509
     Eigenvalues ---    0.04606   0.04738   0.04821   0.04886   0.04936
     Eigenvalues ---    0.05020   0.05291   0.05562   0.05806   0.05947
     Eigenvalues ---    0.06159   0.06970   0.07422   0.08486   0.09227
     Eigenvalues ---    0.09447   0.12147   0.12817   0.13137   0.13422
     Eigenvalues ---    0.14044   0.14679   0.15409   0.16583   0.16894
     Eigenvalues ---    0.17285   0.17331   0.17875   0.20183   0.20842
     Eigenvalues ---    0.24512   0.24699   0.26199   0.28980   0.30341
     Eigenvalues ---    0.30967   0.33768   0.34019   0.36111   0.36172
     Eigenvalues ---    0.36229   0.36355   0.36414   0.36456   0.36506
     Eigenvalues ---    0.37055   0.37067   0.47392   0.47542   0.47623
     Eigenvalues ---    0.47866   0.50030   0.51580   0.55691   0.55907
     Eigenvalues ---    0.81297   0.83113   0.91992
 Eigenvalue     1 is  -1.77D-03 should be greater than     0.000000 Eigenvector:
                          D12       D18       D11       D10       D15
   1                   -0.32355  -0.29589  -0.28874  -0.28302  -0.27646
                          D17       D16       D14       D13       D59
   1                   -0.26109  -0.25537  -0.24166  -0.23594  -0.19009
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.78239304D-03 EMin=-1.76919956D-03
 I=     1 Eig=   -1.77D-03 Dot1= -9.04D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  9.04D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  2.21D-05.
 Quintic linear search produced a step of -0.57901.
 Iteration  1 RMS(Cart)=  0.16945279 RMS(Int)=  0.00832741
 Iteration  2 RMS(Cart)=  0.01510983 RMS(Int)=  0.00088091
 Iteration  3 RMS(Cart)=  0.00010872 RMS(Int)=  0.00087923
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00087923
 ITry= 1 IFail=0 DXMaxC= 6.47D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88762   0.00030   0.00047  -0.00067  -0.00019   2.88743
    R2        2.05096   0.00025  -0.00148   0.00331   0.00182   2.05278
    R3        2.04977   0.00013   0.00045   0.00041   0.00086   2.05063
    R4        2.04876   0.00000   0.00006  -0.00022  -0.00016   2.04860
    R5        2.78401  -0.00009  -0.00126  -0.00233  -0.00360   2.78042
    R6        2.87037  -0.00016  -0.00059  -0.00379  -0.00438   2.86598
    R7        2.05355   0.00005   0.00012  -0.00031  -0.00020   2.05335
    R8        1.91005   0.00000   0.00031   0.00104   0.00135   1.91141
    R9        1.90877  -0.00011   0.00012  -0.00017  -0.00005   1.90873
   R10        3.88319   0.00003   0.00540  -0.01402  -0.00862   3.87457
   R11        2.48181  -0.00002  -0.00045  -0.00057  -0.00102   2.48079
   R12        2.28693   0.00007   0.00042   0.00001   0.00043   2.28736
   R13        1.81320   0.00001   0.00026  -0.00015   0.00011   1.81331
   R14        2.05148  -0.00005   0.00023   0.00010   0.00032   2.05181
   R15        2.04964   0.00001   0.00024   0.00016   0.00040   2.05004
   R16        2.88801   0.00027   0.00014   0.00035   0.00049   2.88850
   R17        2.04884  -0.00001  -0.00028  -0.00028  -0.00056   2.04828
   R18        1.90831   0.00004  -0.00032   0.00024  -0.00008   1.90823
   R19        2.77887   0.00015   0.00109  -0.00341  -0.00175   2.77712
   R20        1.90988   0.00004  -0.00050   0.00205   0.00155   1.91143
   R21        3.94432   0.00008  -0.00435  -0.00157  -0.00673   3.93759
   R22        2.30430   0.00014   0.00006   0.00031   0.00085   2.30515
   R23        3.80335   0.00015  -0.00150   0.00216   0.00005   3.80340
   R24        2.85734  -0.00013  -0.00029  -0.00050   0.00020   2.85754
   R25        2.05312  -0.00031  -0.00092  -0.00060  -0.00152   2.05160
   R26        2.46009  -0.00003  -0.00026  -0.00074  -0.00100   2.45910
   R27        1.81497  -0.00001  -0.00008   0.00042   0.00034   1.81531
   R28        4.32418  -0.00013   0.00080   0.00838   0.00918   4.33336
    A1        1.94230   0.00021   0.00567  -0.00625  -0.00058   1.94172
    A2        1.90698   0.00008  -0.00195   0.00668   0.00473   1.91171
    A3        1.94210  -0.00035  -0.00176  -0.00634  -0.00810   1.93400
    A4        1.90070  -0.00009  -0.00172   0.00297   0.00123   1.90194
    A5        1.88904   0.00007   0.00001   0.00261   0.00261   1.89165
    A6        1.88128   0.00008  -0.00044   0.00066   0.00023   1.88151
    A7        1.94150   0.00023   0.00176  -0.00547  -0.00390   1.93760
    A8        1.92030   0.00005   0.00383  -0.01545  -0.01176   1.90855
    A9        1.90175  -0.00010  -0.00464   0.01191   0.00730   1.90905
   A10        1.89899  -0.00040  -0.00419  -0.00830  -0.01261   1.88639
   A11        1.91173   0.00005   0.00171   0.00790   0.00964   1.92137
   A12        1.88882   0.00017   0.00158   0.00991   0.01155   1.90038
   A13        1.91801   0.00019  -0.00016   0.00379   0.00372   1.92173
   A14        1.91574  -0.00009  -0.00061  -0.00558  -0.00612   1.90962
   A15        2.01926  -0.00019  -0.00015  -0.01096  -0.01106   2.00820
   A16        1.84822  -0.00005  -0.00164  -0.00197  -0.00371   1.84451
   A17        1.77476  -0.00001  -0.01038   0.02241   0.01202   1.78679
   A18        1.97476   0.00019   0.01163  -0.00448   0.00707   1.98183
   A19        2.05891   0.00016   0.00095   0.00277   0.00368   2.06259
   A20        2.14154  -0.00038  -0.00178  -0.00584  -0.00765   2.13389
   A21        2.08225   0.00022   0.00081   0.00265   0.00342   2.08568
   A22        1.98844  -0.00009  -0.00037  -0.00402  -0.00438   1.98405
   A23        1.90330  -0.00017   0.00034   0.00095   0.00130   1.90460
   A24        1.93823   0.00043  -0.00381  -0.00156  -0.00538   1.93285
   A25        1.89611  -0.00018   0.00118   0.00006   0.00124   1.89735
   A26        1.90370  -0.00009   0.00058   0.00016   0.00074   1.90444
   A27        1.88333  -0.00006  -0.00030   0.00075   0.00044   1.88378
   A28        1.93807   0.00005   0.00208  -0.00027   0.00182   1.93989
   A29        1.91744  -0.00010  -0.00339   0.00146  -0.00201   1.91543
   A30        1.84886   0.00003   0.00062  -0.00538  -0.00486   1.84400
   A31        1.96141   0.00002  -0.00921  -0.01320  -0.02171   1.93970
   A32        1.91539  -0.00022   0.00105   0.00973   0.01136   1.92676
   A33        1.92790   0.00019   0.00081  -0.00078  -0.00123   1.92668
   A34        1.89078   0.00007   0.01039   0.00867   0.01900   1.90978
   A35        2.03188   0.00015   0.00016  -0.00245  -0.00378   2.02810
   A36        1.94145   0.00016  -0.00319  -0.00189  -0.00528   1.93617
   A37        1.92011   0.00010  -0.00147  -0.00143  -0.00355   1.91657
   A38        1.90973  -0.00012   0.00288  -0.00014   0.00290   1.91263
   A39        1.86533  -0.00012   0.00138  -0.00158   0.00053   1.86586
   A40        1.92824   0.00000   0.00056   0.00312   0.00351   1.93175
   A41        1.89816  -0.00001  -0.00020   0.00197   0.00190   1.90006
   A42        2.11584  -0.00003  -0.00076  -0.00004  -0.00042   2.11542
   A43        2.07485   0.00000   0.00027   0.00268   0.00275   2.07760
   A44        2.09203   0.00004   0.00046  -0.00268  -0.00241   2.08962
   A45        1.98702   0.00012  -0.00028  -0.00417  -0.00445   1.98257
   A46        1.71974   0.00031   0.00811  -0.03071  -0.02505   1.69469
   A47        1.60935  -0.00025  -0.00780   0.03374   0.02202   1.63138
   A48        1.38927  -0.00018   0.00238   0.00009   0.00420   1.39347
   A49        2.62378   0.00001  -0.01277  -0.09331  -0.10678   2.51700
   A50        1.62890   0.00015   0.00578   0.02385   0.03723   1.66613
   A51        3.10901   0.00013   0.01048  -0.03062  -0.02085   3.08817
   A52        3.28646   0.00006   0.01119   0.04126   0.05257   3.33903
    D1        1.01670  -0.00012   0.00503   0.03219   0.03723   1.05393
    D2       -1.08898   0.00020   0.00658   0.05651   0.06308  -1.02590
    D3        3.12601   0.00002   0.00522   0.04640   0.05162  -3.10555
    D4       -1.08282  -0.00020   0.00488   0.02806   0.03294  -1.04988
    D5        3.09468   0.00012   0.00643   0.05238   0.05879  -3.12971
    D6        1.02649  -0.00005   0.00506   0.04227   0.04733   1.07383
    D7        3.12508  -0.00012   0.00773   0.02688   0.03463  -3.12348
    D8        1.01940   0.00020   0.00928   0.05120   0.06048   1.07987
    D9       -1.04879   0.00002   0.00792   0.04109   0.04902  -0.99978
   D10        2.45601  -0.00002   0.03175   0.16981   0.20154   2.65755
   D11        0.43016  -0.00002   0.03417   0.17324   0.20743   0.63759
   D12       -1.83044  -0.00002   0.01842   0.19413   0.21250  -1.61794
   D13       -1.70899  -0.00008   0.03486   0.14156   0.17644  -1.53255
   D14        2.54834  -0.00008   0.03728   0.14499   0.18233   2.73066
   D15        0.28773  -0.00008   0.02153   0.16588   0.18740   0.47514
   D16        0.35257  -0.00008   0.03529   0.15322   0.18850   0.54107
   D17       -1.67328  -0.00007   0.03771   0.15665   0.19438  -1.47890
   D18        2.34930  -0.00008   0.02196   0.17754   0.19946   2.54876
   D19       -1.27786   0.00020  -0.00353  -0.04965  -0.05312  -1.33098
   D20        1.83018   0.00009  -0.00454  -0.06402  -0.06848   1.76171
   D21        2.87424   0.00014  -0.00541  -0.02780  -0.03328   2.84095
   D22       -0.30090   0.00003  -0.00642  -0.04216  -0.04864  -0.34954
   D23        0.79826   0.00021  -0.00598  -0.03823  -0.04423   0.75403
   D24       -2.37688   0.00010  -0.00700  -0.05260  -0.05959  -2.43646
   D25        1.62987  -0.00023  -0.02361   0.04409   0.02123   1.65110
   D26       -1.99586  -0.00020  -0.03746  -0.05429  -0.09253  -2.08839
   D27       -2.57600  -0.00010  -0.03068   0.05809   0.02809  -2.54791
   D28        0.08146  -0.00007  -0.04453  -0.04029  -0.08566  -0.00421
   D29       -0.60177  -0.00009  -0.03375   0.06636   0.03347  -0.56830
   D30        2.05568  -0.00006  -0.04760  -0.03201  -0.08028   1.97540
   D31       -0.08737   0.00011  -0.00066  -0.00729  -0.00799  -0.09535
   D32        3.08660   0.00023   0.00037   0.00674   0.00715   3.09375
   D33        0.98466  -0.00004   0.00694   0.00236   0.00951   0.99418
   D34       -1.07885  -0.00005   0.00813   0.00640   0.01435  -1.06450
   D35        3.11999  -0.00002   0.00749   0.00495   0.01241   3.13239
   D36       -1.11339  -0.00004   0.00852   0.00205   0.01078  -1.10262
   D37        3.10628  -0.00005   0.00970   0.00609   0.01561   3.12189
   D38        1.02193  -0.00002   0.00907   0.00464   0.01367   1.03560
   D39        3.09650   0.00006   0.00725   0.00119   0.00866   3.10516
   D40        1.03299   0.00005   0.00844   0.00523   0.01350   1.04648
   D41       -1.05136   0.00008   0.00780   0.00378   0.01155  -1.03981
   D42        0.49990  -0.00004  -0.01845  -0.00050  -0.01913   0.48077
   D43        2.59615   0.00010  -0.02121  -0.00432  -0.02613   2.57002
   D44       -1.62469   0.00001  -0.02033  -0.00119  -0.02162  -1.64631
   D45        2.52599  -0.00019  -0.01906  -0.00054  -0.01960   2.50639
   D46       -1.66094  -0.00005  -0.02182  -0.00436  -0.02661  -1.68754
   D47        0.40141  -0.00014  -0.02094  -0.00123  -0.02210   0.37931
   D48       -1.67361  -0.00012  -0.00499   0.01582   0.01058  -1.66303
   D49        0.42265   0.00002  -0.00775   0.01201   0.00357   0.42622
   D50        2.48499  -0.00007  -0.00687   0.01514   0.00808   2.49308
   D51        0.79714   0.00006   0.03282   0.04497   0.07873   0.87587
   D52       -2.48932   0.00000   0.02163   0.00371   0.02616  -2.46317
   D53       -1.12288  -0.00001   0.04410   0.10527   0.14718  -0.97570
   D54        2.94527   0.00008   0.02258   0.03688   0.06015   3.00542
   D55       -0.34119   0.00002   0.01139  -0.00438   0.00758  -0.33361
   D56        1.02525   0.00001   0.03387   0.09718   0.12861   1.15386
   D57       -1.23950  -0.00003   0.03099   0.05375   0.08558  -1.15392
   D58        1.75723  -0.00009   0.01979   0.01249   0.03301   1.79023
   D59        3.12367  -0.00010   0.04227   0.11405   0.15403  -3.00548
   D60        0.03210   0.00009   0.01408   0.01694   0.03123   0.06333
   D61        3.14097   0.00008   0.01286   0.01554   0.02846  -3.11375
   D62        0.17830  -0.00007  -0.01401  -0.00693  -0.02126   0.15703
   D63       -2.45636  -0.00007   0.00112   0.09650   0.09717  -2.35919
   D64        1.79204   0.00015  -0.00747  -0.02352  -0.03114   1.76090
   D65       -1.31651   0.00016  -0.00623  -0.02220  -0.02845  -1.34496
   D66       -0.31785  -0.00002  -0.00362  -0.01947  -0.02307  -0.34092
   D67        2.85678  -0.00001  -0.00238  -0.01815  -0.02038   2.83640
   D68       -2.39976   0.00006  -0.00495  -0.02334  -0.02857  -2.42833
   D69        0.77488   0.00007  -0.00371  -0.02202  -0.02588   0.74900
   D70        3.09715  -0.00006  -0.00214  -0.00457  -0.00664   3.09051
   D71       -0.07671  -0.00007  -0.00337  -0.00590  -0.00933  -0.08604
         Item               Value     Threshold  Converged?
 Maximum Force            0.000434     0.000450     YES
 RMS     Force            0.000135     0.000300     YES
 Maximum Displacement     0.647468     0.001800     NO 
 RMS     Displacement     0.172935     0.001200     NO 
 Predicted change in Energy=-2.598661D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 21:33:09 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.717635    2.060067    0.585108
      2          6           0       -2.744853    0.532889    0.544439
      3          1           0       -1.790833    2.448493    0.172583
      4          1           0       -2.815570    2.397477    1.611806
      5          1           0       -3.544076    2.475197    0.019537
      6          7           0       -1.639157   -0.035704    1.331178
      7          1           0       -1.894552   -0.950380    1.679343
      8          1           0       -1.482163    0.534146    2.150223
      9          6           0       -2.590832    0.065537   -0.890125
     10          1           0       -3.697330    0.178854    0.929297
     11          8           0       -3.629470    0.159225   -1.687523
     12          1           0       -4.430074    0.449096   -1.245069
     13          8           0       -1.537564   -0.339123   -1.328293
     14          1           0        3.107152   -0.057211    1.714785
     15          6           0        3.393507    0.902379    1.295160
     16          7           0        1.047070    1.363056    0.676044
     17          1           0        3.374521    1.652727    2.078408
     18          1           0        1.044656    1.562457    1.665951
     19          8           0        1.593368   -0.552446   -1.040191
     20          6           0        2.430486    1.315775    0.182464
     21          1           0        4.410095    0.830982    0.925969
     22          6           0        2.465274    0.293684   -0.931406
     23          1           0        0.544093    2.126167    0.242704
     24          8           0        3.460887    0.286071   -1.769304
     25          1           0        2.728297    2.280417   -0.216830
     26          1           0        4.077430    1.011362   -1.640402
     27         29           0        0.069180   -0.431236    0.268632
     28         17           0        0.016885   -2.672446    0.750947
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.527962   0.000000
     3  H    1.086284   2.172088   0.000000
     4  H    1.085147   2.149641   1.767498   0.000000
     5  H    1.084070   2.164911   1.760113   1.752735   0.000000
     6  N    2.472244   1.471332   2.745284   2.717180   3.413757
     7  H    3.307206   2.052098   3.719331   3.472893   4.148550
     8  H    2.510858   2.042774   2.769668   2.353692   3.543865
     9  C    2.484058   1.516613   2.729070   3.427551   2.746383
    10  H    2.148775   1.086587   3.059184   2.483064   2.474740
    11  O    3.099919   2.429779   3.475820   4.069124   2.878380
    12  H    2.979467   2.459539   3.601793   3.816352   2.547411
    13  O    3.287823   2.392713   3.176094   4.215027   3.709869
    14  H    6.299776   5.996990   5.713772   6.412077   7.316132
    15  C    6.260229   6.195124   5.525217   6.394389   7.227103
    16  N    3.829764   3.883963   3.079827   4.106782   4.769327
    17  H    6.285716   6.407326   5.562939   6.252167   7.265149
    18  H    3.945968   4.083892   3.324937   3.949877   4.959862
    19  O    5.296373   4.744383   4.682870   5.930756   6.056648
    20  C    5.217206   5.246720   4.370662   5.543843   6.088202
    21  H    7.240950   7.171311   6.452553   7.425261   8.172753
    22  C    5.681766   5.420402   4.896575   6.227454   6.463403
    23  H    3.280316   3.666979   2.358111   3.638046   4.109106
    24  O    6.845761   6.627634   6.002296   7.435310   7.553921
    25  H    5.509068   5.795580   4.538990   5.838841   6.279847
    26  H    7.226727   7.179555   6.307835   7.746717   7.936345
    27  Cu   3.751411   2.987371   3.429535   4.257642   4.643815
    28  Cl   5.468252   4.236037   5.461351   5.870945   6.301875
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011473   0.000000
     8  H    1.010054   1.611090   0.000000
     9  C    2.418702   2.849396   3.269932   0.000000
    10  H    2.107989   2.255604   2.554184   2.132481   0.000000
    11  O    3.621035   3.946765   4.413591   1.312779   2.617773
    12  H    3.829008   4.115774   4.497268   1.912045   2.310371
    13  O    2.678651   3.089814   3.586884   1.210419   3.166954
    14  H    4.761835   5.080950   4.647701   6.266390   6.853736
    15  C    5.119473   5.616394   4.963757   6.425580   7.137038
    16  N    3.098636   3.874498   3.042584   4.167825   4.896509
    17  H    5.342857   5.890547   4.984352   6.849583   7.314632
    18  H    3.141504   3.866972   2.770696   4.689463   4.994342
    19  O    4.042232   4.440699   4.562709   4.232252   5.692554
    20  C    4.439374   5.107060   4.448803   5.284617   6.276980
    21  H    6.124442   6.594649   6.025414   7.273038   8.133611
    22  C    4.698313   5.231806   5.013634   5.061419   6.438408
    23  H    3.259608   4.180438   3.206068   3.918832   4.717320
    24  O    5.977205   6.488660   6.313317   6.119223   7.650753
    25  H    5.180290   5.950148   5.136183   5.801048   6.857030
    26  H    6.527328   7.108707   6.745788   6.776668   8.230634
    27  Cu   2.050333   2.473026   2.622787   2.943664   3.872375
    28  Cl   3.167262   2.735145   3.806225   4.121875   4.685842
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959561   0.000000
    13  O    2.180244   2.999138   0.000000
    14  H    7.550140   8.113375   5.559962   0.000000
    15  C    7.666216   8.238121   5.721826   1.085770   0.000000
    16  N    5.376400   5.875807   3.687155   2.709258   2.470080
    17  H    8.091271   8.567726   6.300925   1.768501   1.084832
    18  H    5.921343   6.299705   4.387409   2.622899   2.467851
    19  O    5.310702   6.109576   3.151388   3.182246   3.287990
    20  C    6.446513   7.060897   4.557027   2.165865   1.528527
    21  H    8.480342   9.110863   6.467263   1.763172   1.083905
    22  C    6.142939   6.904228   4.071938   2.745444   2.487915
    23  H    5.001326   5.456040   3.588729   3.674701   3.274825
    24  O    7.091963   7.910036   5.056666   3.518784   3.126549
    25  H    6.861749   7.460113   5.127856   3.056005   2.151187
    26  H    7.754010   8.535225   5.783545   3.652474   3.016149
    27  Cu   4.225540   4.827997   2.267218   3.385341   3.726049
    28  Cl   5.221149   5.788225   3.490551   4.161513   4.947435
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.732684   0.000000
    18  H    1.009793   2.367813   0.000000
    19  O    2.629269   4.214374   3.478089   0.000000
    20  C    1.469591   2.144607   2.045021   2.384513   0.000000
    21  H    3.414016   1.753794   3.522614   3.703189   2.169487
    22  C    2.395570   3.425304   3.220901   1.219832   1.512147
    23  H    1.011487   3.406652   1.610579   3.149883   2.053982
    24  O    3.600852   4.084127   4.389568   2.173095   2.435449
    25  H    2.113126   2.465708   2.625829   3.160870   1.085662
    26  H    3.830496   3.838617   4.520332   2.996050   2.475467
    27  Cu   2.083684   4.306213   2.622760   2.012675   2.938578
    28  Cl   4.165593   5.634092   4.452858   3.191845   4.696227
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.742418   0.000000
    23  H    4.134045   2.903010   0.000000
    24  O    2.909024   1.301297   3.992720   0.000000
    25  H    2.497057   2.127653   2.237345   2.631403   0.000000
    26  H    2.594121   1.901785   4.156122   0.960619   2.336069
    27  Cu   4.568242   2.776125   2.601254   4.021367   3.828791
    28  Cl   5.621826   4.197958   4.854167   5.192845   5.728804
                   26         27         28
    26  H    0.000000
    27  Cu   4.668145   0.000000
    28  Cl   5.981390   2.293116   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.91D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.659756   -2.091877   -0.746959
      2          6           0       -2.715806   -0.572243   -0.597841
      3          1           0       -1.730614   -2.492321   -0.351544
      4          1           0       -2.739804   -2.356673   -1.796254
      5          1           0       -3.484675   -2.560982   -0.222880
      6          7           0       -1.612054    0.070678   -1.328049
      7          1           0       -1.880454    1.003242   -1.613292
      8          1           0       -1.435259   -0.436258   -2.183600
      9          6           0       -2.586707   -0.206036    0.868222
     10          1           0       -3.670292   -0.208530   -0.968436
     11          8           0       -3.632363   -0.374916    1.643769
     12          1           0       -4.422395   -0.646547    1.171726
     13          8           0       -1.546156    0.184857    1.347356
     14          1           0        3.137065    0.203710   -1.649353
     15          6           0        3.436445   -0.778207   -1.295650
     16          7           0        1.092132   -1.323513   -0.740553
     17          1           0        3.440252   -1.470831   -2.130586
     18          1           0        1.104603   -1.451613   -1.742110
     19          8           0        1.583326    0.473715    1.114644
     20          6           0        2.468769   -1.287137   -0.227479
     21          1           0        4.447297   -0.715388   -0.909538
     22          6           0        2.471978   -0.346877    0.956788
     23          1           0        0.598562   -2.124461   -0.369098
     24          8           0        3.457751   -0.381563    1.805564
     25          1           0        2.779927   -2.272436    0.105731
     26          1           0        4.089083   -1.084732    1.633046
     27         29           0        0.076530    0.419424   -0.218577
     28         17           0       -0.011954    2.688111   -0.540471
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7372520      0.3430135      0.3112813
 Leave Link  202 at Wed Jul 21 21:33:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.9520753242 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2162
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.68D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    293.264 Ang**2
 GePol: Cavity volume                                =    305.138 Ang**3
 Leave Link  301 at Wed Jul 21 21:33:09 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.24D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.15D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 21:33:10 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 21:33:10 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999777   -0.014019    0.014312   -0.006735 Ang=  -2.42 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04661800253    
 Leave Link  401 at Wed Jul 21 21:33:14 2021, MaxMem=  4294967296 cpu:        50.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14022732.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    498.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.91D-15 for   1504    860.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    131.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-09 for   1648   1606.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    131.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.62D-15 for   1682    662.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    124.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.68D-16 for   2104   1019.
 E= -2747.51353226702    
 DIIS: error= 2.13D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.51353226702     IErMin= 1 ErrMin= 2.13D-02
 ErrMax= 2.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-01 BMatP= 9.33D-01
 IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.99D-02 MaxDP=1.58D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.28D-02    CP:  1.62D+00
 E= -2745.51099040911     Delta-E=        2.002541857912 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.96D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.51353226702     IErMin= 1 ErrMin= 2.13D-02
 ErrMax= 5.96D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.71D+01 BMatP= 9.33D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.949D+00 0.512D-01
 Coeff:      0.949D+00 0.512D-01
 Gap=    -0.091 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 RMSDP=1.40D-01 MaxDP=2.32D+01 DE= 2.00D+00 OVMax= 5.60D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.37D-03    CP:  9.70D-01 -1.34D-02
 E= -2747.56578519471     Delta-E=       -2.054794785598 Rises=F Damp=F
 DIIS: error= 6.94D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56578519471     IErMin= 3 ErrMin= 6.94D-03
 ErrMax= 6.94D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-01 BMatP= 9.33D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-01 0.750D-01 0.901D+00
 Coeff:      0.240D-01 0.750D-01 0.901D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.40D-03 MaxDP=8.48D-01 DE=-2.05D+00 OVMax= 2.11D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.38D-03    CP:  9.62D-01  5.58D-02  7.86D-01
 E= -2747.58292372976     Delta-E=       -0.017138535050 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58292372976     IErMin= 4 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-03 BMatP= 1.61D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-02 0.595D-02 0.141D+00 0.858D+00
 Coeff:     -0.490D-02 0.595D-02 0.141D+00 0.858D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.46D-04 MaxDP=1.35D-01 DE=-1.71D-02 OVMax= 8.95D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.67D-04    CP:  9.57D-01  5.74D-02  7.88D-01  1.06D+00
 E= -2747.58363451012     Delta-E=       -0.000710780355 Rises=F Damp=F
 DIIS: error= 3.57D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58363451012     IErMin= 5 ErrMin= 3.57D-04
 ErrMax= 3.57D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-03 BMatP= 4.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-02-0.185D-02 0.324D-01 0.323D+00 0.649D+00
 Coeff:     -0.274D-02-0.185D-02 0.324D-01 0.323D+00 0.649D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.07D-04 MaxDP=6.62D-02 DE=-7.11D-04 OVMax= 3.89D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.33D-04    CP:  9.59D-01  5.42D-02  7.98D-01  1.04D+00  8.60D-01
 E= -2747.58387680901     Delta-E=       -0.000242298899 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58387680901     IErMin= 6 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-04 BMatP= 1.12D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-02-0.103D-02 0.171D-01 0.179D-01 0.198D+00 0.769D+00
 Coeff:     -0.110D-02-0.103D-02 0.171D-01 0.179D-01 0.198D+00 0.769D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.85D-04 MaxDP=3.69D-02 DE=-2.42D-04 OVMax= 2.52D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  9.60D-01  5.12D-02  8.07D-01  1.01D+00  8.04D-01
                    CP:  1.13D+00
 E= -2747.58392492820     Delta-E=       -0.000048119188 Rises=F Damp=F
 DIIS: error= 9.94D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58392492820     IErMin= 7 ErrMin= 9.94D-05
 ErrMax= 9.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-05 BMatP= 2.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.962D-04-0.182D-03 0.405D-02-0.651D-01-0.667D-01 0.344D+00
 Coeff-Com:  0.784D+00
 Coeff:     -0.962D-04-0.182D-03 0.405D-02-0.651D-01-0.667D-01 0.344D+00
 Coeff:      0.784D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=1.74D-02 DE=-4.81D-05 OVMax= 2.51D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.83D-05    CP:  9.60D-01  4.97D-02  8.09D-01  9.88D-01  7.92D-01
                    CP:  1.28D+00  1.25D+00
 E= -2747.58394713000     Delta-E=       -0.000022201798 Rises=F Damp=F
 DIIS: error= 6.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58394713000     IErMin= 8 ErrMin= 6.78D-05
 ErrMax= 6.78D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.57D-06 BMatP= 4.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.646D-04-0.223D-02-0.829D-02-0.364D-01-0.816D-01
 Coeff-Com:  0.145D+00 0.984D+00
 Coeff:      0.112D-03 0.646D-04-0.223D-02-0.829D-02-0.364D-01-0.816D-01
 Coeff:      0.145D+00 0.984D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.38D-05 MaxDP=6.41D-03 DE=-2.22D-05 OVMax= 2.08D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.25D-05    CP:  9.60D-01  4.97D-02  8.09D-01  9.87D-01  7.96D-01
                    CP:  1.32D+00  1.41D+00  1.36D+00
 E= -2747.58395885686     Delta-E=       -0.000011726861 Rises=F Damp=F
 DIIS: error= 6.24D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58395885686     IErMin= 9 ErrMin= 6.24D-05
 ErrMax= 6.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-06 BMatP= 7.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.559D-04 0.645D-04-0.200D-03 0.848D-02 0.375D-02-0.930D-01
 Coeff-Com: -0.121D+00 0.196D+00 0.101D+01
 Coeff:      0.559D-04 0.645D-04-0.200D-03 0.848D-02 0.375D-02-0.930D-01
 Coeff:     -0.121D+00 0.196D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.96D-05 MaxDP=7.09D-03 DE=-1.17D-05 OVMax= 1.80D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.59D-01  4.96D-02  8.09D-01  9.84D-01  7.94D-01
                    CP:  1.34D+00  1.51D+00  1.69D+00  1.87D+00
 E= -2747.58396807329     Delta-E=       -0.000009216432 Rises=F Damp=F
 DIIS: error= 5.47D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58396807329     IErMin=10 ErrMin= 5.47D-05
 ErrMax= 5.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.46D-06 BMatP= 4.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.838D-04-0.554D-04 0.247D-02 0.633D-02 0.315D-01 0.533D-01
 Coeff-Com: -0.142D+00-0.831D+00 0.187D+00 0.169D+01
 Coeff:     -0.838D-04-0.554D-04 0.247D-02 0.633D-02 0.315D-01 0.533D-01
 Coeff:     -0.142D+00-0.831D+00 0.187D+00 0.169D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.36D-05 MaxDP=9.02D-03 DE=-9.22D-06 OVMax= 3.75D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  9.59D-01  4.97D-02  8.07D-01  9.81D-01  7.99D-01
                    CP:  1.38D+00  1.65D+00  2.41D+00  3.00D+00  2.68D+00
 E= -2747.58398273149     Delta-E=       -0.000014658193 Rises=F Damp=F
 DIIS: error= 3.89D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58398273149     IErMin=11 ErrMin= 3.89D-05
 ErrMax= 3.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-06 BMatP= 3.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.787D-04-0.743D-04-0.402D-03-0.457D-02 0.467D-02 0.105D+00
 Coeff-Com:  0.867D-01-0.323D+00-0.906D+00 0.287D+00 0.175D+01
 Coeff:     -0.787D-04-0.743D-04-0.402D-03-0.457D-02 0.467D-02 0.105D+00
 Coeff:      0.867D-01-0.323D+00-0.906D+00 0.287D+00 0.175D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.83D-02 DE=-1.47D-05 OVMax= 4.94D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.34D-05    CP:  9.58D-01  5.01D-02  8.05D-01  9.83D-01  8.11D-01
                    CP:  1.39D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58399486448     Delta-E=       -0.000012132995 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58399486448     IErMin=12 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.84D-07 BMatP= 2.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.895D-05 0.830D-05-0.232D-02-0.501D-02-0.163D-01 0.187D-01
 Coeff-Com:  0.128D+00 0.359D+00-0.476D+00-0.917D+00 0.702D+00 0.121D+01
 Coeff:      0.895D-05 0.830D-05-0.232D-02-0.501D-02-0.163D-01 0.187D-01
 Coeff:      0.128D+00 0.359D+00-0.476D+00-0.917D+00 0.702D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.55D-05 MaxDP=1.21D-02 DE=-1.21D-05 OVMax= 3.47D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  9.58D-01  5.04D-02  8.03D-01  9.87D-01  8.19D-01
                    CP:  1.41D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00
 E= -2747.58399849245     Delta-E=       -0.000003627966 Rises=F Damp=F
 DIIS: error= 5.75D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58399849245     IErMin=13 ErrMin= 5.75D-06
 ErrMax= 5.75D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-07 BMatP= 7.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-04 0.129D-04-0.985D-03-0.581D-03-0.599D-02-0.123D-01
 Coeff-Com:  0.312D-01 0.183D+00 0.114D-01-0.389D+00-0.852D-01 0.424D+00
 Coeff-Com:  0.844D+00
 Coeff:      0.148D-04 0.129D-04-0.985D-03-0.581D-03-0.599D-02-0.123D-01
 Coeff:      0.312D-01 0.183D+00 0.114D-01-0.389D+00-0.852D-01 0.424D+00
 Coeff:      0.844D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.87D-05 MaxDP=2.89D-03 DE=-3.63D-06 OVMax= 7.64D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  9.58D-01  5.05D-02  8.03D-01  9.88D-01  8.22D-01
                    CP:  1.42D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00  1.30D+00
 E= -2747.58399874062     Delta-E=       -0.000000248173 Rises=F Damp=F
 DIIS: error= 3.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58399874062     IErMin=14 ErrMin= 3.21D-06
 ErrMax= 3.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.07D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-05 0.501D-05 0.131D-03 0.730D-03 0.158D-02-0.770D-02
 Coeff-Com: -0.177D-01-0.262D-01 0.117D+00 0.735D-01-0.195D+00-0.119D+00
 Coeff-Com:  0.354D+00 0.819D+00
 Coeff:      0.633D-05 0.501D-05 0.131D-03 0.730D-03 0.158D-02-0.770D-02
 Coeff:     -0.177D-01-0.262D-01 0.117D+00 0.735D-01-0.195D+00-0.119D+00
 Coeff:      0.354D+00 0.819D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.11D-06 MaxDP=1.35D-03 DE=-2.48D-07 OVMax= 2.03D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.62D-06    CP:  9.58D-01  5.05D-02  8.02D-01  9.89D-01  8.23D-01
                    CP:  1.42D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.13D+00  1.38D+00  1.54D+00
 E= -2747.58399878187     Delta-E=       -0.000000041245 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58399878187     IErMin=15 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-08 BMatP= 4.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-06-0.165D-05 0.298D-03 0.361D-03 0.204D-02 0.852D-03
 Coeff-Com: -0.140D-01-0.585D-01 0.365D-01 0.130D+00-0.440D-01-0.156D+00
 Coeff-Com: -0.108D+00 0.303D+00 0.908D+00
 Coeff:     -0.775D-06-0.165D-05 0.298D-03 0.361D-03 0.204D-02 0.852D-03
 Coeff:     -0.140D-01-0.585D-01 0.365D-01 0.130D+00-0.440D-01-0.156D+00
 Coeff:     -0.108D+00 0.303D+00 0.908D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=6.54D-04 DE=-4.12D-08 OVMax= 9.66D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.03D-06    CP:  9.58D-01  5.05D-02  8.02D-01  9.89D-01  8.24D-01
                    CP:  1.42D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.41D+00  1.76D+00  1.45D+00
 E= -2747.58399880005     Delta-E=       -0.000000018186 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58399880005     IErMin=16 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05-0.376D-06-0.273D-04-0.223D-03-0.537D-03 0.133D-02
 Coeff-Com:  0.445D-02 0.101D-01-0.261D-01-0.248D-01 0.394D-01 0.395D-01
 Coeff-Com: -0.515D-01-0.194D+00-0.106D+00 0.131D+01
 Coeff:     -0.106D-05-0.376D-06-0.273D-04-0.223D-03-0.537D-03 0.133D-02
 Coeff:      0.445D-02 0.101D-01-0.261D-01-0.248D-01 0.394D-01 0.395D-01
 Coeff:     -0.515D-01-0.194D+00-0.106D+00 0.131D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.55D-06 MaxDP=1.44D-04 DE=-1.82D-08 OVMax= 8.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  9.58D-01  5.05D-02  8.02D-01  9.89D-01  8.24D-01
                    CP:  1.42D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.42D+00  1.87D+00  1.69D+00
                    CP:  1.55D+00
 E= -2747.58399881462     Delta-E=       -0.000000014572 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58399881462     IErMin=17 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.15D-09 BMatP= 5.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-06 0.101D-06-0.222D-03-0.184D-03-0.140D-02-0.942D-03
 Coeff-Com:  0.103D-01 0.452D-01-0.282D-01-0.956D-01 0.337D-01 0.113D+00
 Coeff-Com:  0.677D-01-0.245D+00-0.649D+00 0.179D+00 0.157D+01
 Coeff:     -0.194D-06 0.101D-06-0.222D-03-0.184D-03-0.140D-02-0.942D-03
 Coeff:      0.103D-01 0.452D-01-0.282D-01-0.956D-01 0.337D-01 0.113D+00
 Coeff:      0.677D-01-0.245D+00-0.649D+00 0.179D+00 0.157D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.70D-04 DE=-1.46D-08 OVMax= 1.26D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.18D-07    CP:  9.58D-01  5.05D-02  8.02D-01  9.89D-01  8.25D-01
                    CP:  1.42D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.43D+00  2.02D+00  2.02D+00
                    CP:  2.37D+00  2.80D+00
 E= -2747.58399883213     Delta-E=       -0.000000017509 Rises=F Damp=F
 DIIS: error= 1.44D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58399883213     IErMin=18 ErrMin= 1.44D-06
 ErrMax= 1.44D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-09 BMatP= 4.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.709D-06 0.806D-06-0.538D-04 0.111D-03-0.636D-04-0.158D-02
 Coeff-Com:  0.284D-03 0.866D-02 0.932D-02-0.157D-01-0.169D-01 0.101D-01
 Coeff-Com:  0.652D-01 0.610D-01-0.133D+00-0.103D+01 0.547D+00 0.150D+01
 Coeff:      0.709D-06 0.806D-06-0.538D-04 0.111D-03-0.636D-04-0.158D-02
 Coeff:      0.284D-03 0.866D-02 0.932D-02-0.157D-01-0.169D-01 0.101D-01
 Coeff:      0.652D-01 0.610D-01-0.133D+00-0.103D+01 0.547D+00 0.150D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=4.50D-04 DE=-1.75D-08 OVMax= 1.54D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  9.58D-01  5.06D-02  8.02D-01  9.89D-01  8.25D-01
                    CP:  1.41D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.44D+00  2.22D+00  2.38D+00
                    CP:  3.00D+00  3.00D+00  2.48D+00
 E= -2747.58399884622     Delta-E=       -0.000000014083 Rises=F Damp=F
 DIIS: error= 7.67D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58399884622     IErMin=19 ErrMin= 7.67D-07
 ErrMax= 7.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.90D-10 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.274D-07-0.473D-06 0.124D-03 0.873D-04 0.816D-03 0.549D-03
 Coeff-Com: -0.586D-02-0.262D-01 0.148D-01 0.543D-01-0.165D-01-0.633D-01
 Coeff-Com: -0.413D-01 0.134D+00 0.393D+00-0.583D-01-0.100D+01-0.200D-01
 Coeff-Com:  0.164D+01
 Coeff:      0.274D-07-0.473D-06 0.124D-03 0.873D-04 0.816D-03 0.549D-03
 Coeff:     -0.586D-02-0.262D-01 0.148D-01 0.543D-01-0.165D-01-0.633D-01
 Coeff:     -0.413D-01 0.134D+00 0.393D+00-0.583D-01-0.100D+01-0.200D-01
 Coeff:      0.164D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=2.55D-04 DE=-1.41D-08 OVMax= 1.24D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.66D-07    CP:  9.58D-01  5.06D-02  8.02D-01  9.89D-01  8.25D-01
                    CP:  1.41D+00  1.82D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.44D+00  2.32D+00  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00
 E= -2747.58399885193     Delta-E=       -0.000000005713 Rises=F Damp=F
 DIIS: error= 2.76D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58399885193     IErMin=20 ErrMin= 2.76D-07
 ErrMax= 2.76D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.19D-10 BMatP= 8.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-07-0.842D-07 0.216D-04-0.456D-04 0.426D-04 0.682D-03
 Coeff-Com: -0.266D-03-0.448D-02-0.218D-02 0.801D-02 0.400D-02-0.598D-02
 Coeff-Com: -0.214D-01-0.107D-01 0.596D-01 0.343D+00-0.287D+00-0.460D+00
 Coeff-Com:  0.182D+00 0.119D+01
 Coeff:     -0.767D-07-0.842D-07 0.216D-04-0.456D-04 0.426D-04 0.682D-03
 Coeff:     -0.266D-03-0.448D-02-0.218D-02 0.801D-02 0.400D-02-0.598D-02
 Coeff:     -0.214D-01-0.107D-01 0.596D-01 0.343D+00-0.287D+00-0.460D+00
 Coeff:      0.182D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.18D-04 DE=-5.71D-09 OVMax= 4.53D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58399885281     Delta-E=       -0.000000000880 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58399885281     IErMin=20 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-11 BMatP= 2.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-07-0.271D-04-0.184D-04-0.168D-03-0.251D-04 0.132D-02
 Coeff-Com:  0.538D-02-0.350D-02-0.113D-01 0.388D-02 0.137D-01 0.711D-02
 Coeff-Com: -0.353D-01-0.909D-01 0.685D-01 0.221D+00-0.619D-01-0.433D+00
 Coeff-Com:  0.167D+00 0.115D+01
 Coeff:     -0.166D-07-0.271D-04-0.184D-04-0.168D-03-0.251D-04 0.132D-02
 Coeff:      0.538D-02-0.350D-02-0.113D-01 0.388D-02 0.137D-01 0.711D-02
 Coeff:     -0.353D-01-0.909D-01 0.685D-01 0.221D+00-0.619D-01-0.433D+00
 Coeff:      0.167D+00 0.115D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=3.98D-05 DE=-8.80D-10 OVMax= 1.54D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.67D-07    CP:  1.00D+00
 E= -2747.58399885287     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 5.40D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58399885287     IErMin=20 ErrMin= 5.40D-08
 ErrMax= 5.40D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.27D-11 BMatP= 5.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.686D-05 0.825D-05-0.227D-04-0.145D-03 0.188D-03 0.138D-02
 Coeff-Com:  0.101D-03-0.259D-02-0.343D-03 0.238D-02 0.465D-02-0.212D-02
 Coeff-Com: -0.221D-01-0.610D-01 0.928D-01 0.849D-01-0.117D+00-0.219D+00
 Coeff-Com:  0.212D+00 0.103D+01
 Coeff:     -0.686D-05 0.825D-05-0.227D-04-0.145D-03 0.188D-03 0.138D-02
 Coeff:      0.101D-03-0.259D-02-0.343D-03 0.238D-02 0.465D-02-0.212D-02
 Coeff:     -0.221D-01-0.610D-01 0.928D-01 0.849D-01-0.117D+00-0.219D+00
 Coeff:      0.212D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.10D-07 MaxDP=1.30D-05 DE=-5.91D-11 OVMax= 3.46D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.61D-08    CP:  1.00D+00  1.19D+00
 E= -2747.58399885304     Delta-E=       -0.000000000171 Rises=F Damp=F
 DIIS: error= 3.26D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58399885304     IErMin=20 ErrMin= 3.26D-08
 ErrMax= 3.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.24D-12 BMatP= 1.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05 0.750D-05-0.483D-04-0.711D-04-0.938D-04 0.328D-03
 Coeff-Com:  0.256D-03-0.375D-03-0.619D-03 0.644D-03 0.434D-02 0.554D-02
 Coeff-Com: -0.337D-01-0.609D-02 0.434D-01 0.457D-01-0.108D+00-0.195D+00
 Coeff-Com:  0.330D+00 0.915D+00
 Coeff:      0.254D-05 0.750D-05-0.483D-04-0.711D-04-0.938D-04 0.328D-03
 Coeff:      0.256D-03-0.375D-03-0.619D-03 0.644D-03 0.434D-02 0.554D-02
 Coeff:     -0.337D-01-0.609D-02 0.434D-01 0.457D-01-0.108D+00-0.195D+00
 Coeff:      0.330D+00 0.915D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.21D-08 MaxDP=4.69D-06 DE=-1.71D-10 OVMax= 1.64D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  1.28D+00  1.04D+00
 E= -2747.58399885293     Delta-E=        0.000000000112 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58399885304     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-12 BMatP= 4.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-05 0.404D-05-0.244D-04-0.801D-04-0.469D-04 0.141D-03
 Coeff-Com:  0.946D-04-0.958D-04-0.459D-03 0.656D-03 0.340D-02 0.603D-02
 Coeff-Com: -0.175D-01-0.857D-02 0.326D-01 0.257D-01-0.950D-01-0.174D+00
 Coeff-Com:  0.241D+00 0.986D+00
 Coeff:      0.132D-05 0.404D-05-0.244D-04-0.801D-04-0.469D-04 0.141D-03
 Coeff:      0.946D-04-0.958D-04-0.459D-03 0.656D-03 0.340D-02 0.603D-02
 Coeff:     -0.175D-01-0.857D-02 0.326D-01 0.257D-01-0.950D-01-0.174D+00
 Coeff:      0.241D+00 0.986D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.96D-08 MaxDP=3.87D-06 DE= 1.12D-10 OVMax= 1.23D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.00D+00  1.33D+00  8.83D-01  1.46D+00
 E= -2747.58399885292     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58399885304     IErMin=20 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.21D-13 BMatP= 1.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-05 0.968D-05 0.394D-04-0.643D-04-0.916D-04 0.849D-04
 Coeff-Com:  0.163D-03-0.758D-04-0.119D-02-0.173D-02 0.845D-02 0.312D-02
 Coeff-Com: -0.115D-01-0.145D-01 0.297D-01 0.585D-01-0.907D-01-0.263D+00
 Coeff-Com: -0.163D-01 0.130D+01
 Coeff:      0.762D-05 0.968D-05 0.394D-04-0.643D-04-0.916D-04 0.849D-04
 Coeff:      0.163D-03-0.758D-04-0.119D-02-0.173D-02 0.845D-02 0.312D-02
 Coeff:     -0.115D-01-0.145D-01 0.297D-01 0.585D-01-0.907D-01-0.263D+00
 Coeff:     -0.163D-01 0.130D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=1.65D-06 DE= 9.09D-12 OVMax= 1.28D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.32D+00  9.19D-01  1.61D+00  1.43D+00
 E= -2747.58399885299     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 1.86D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58399885304     IErMin=20 ErrMin= 1.86D-08
 ErrMax= 1.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.73D-13 BMatP= 7.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04 0.493D-04 0.951D-05-0.893D-04-0.235D-04 0.493D-04
 Coeff-Com:  0.193D-03-0.396D-03-0.177D-02-0.376D-02 0.958D-02 0.579D-02
 Coeff-Com: -0.177D-01-0.166D-01 0.489D-01 0.103D+00-0.108D+00-0.545D+00
 Coeff-Com: -0.129D+00 0.166D+01
 Coeff:      0.174D-04 0.493D-04 0.951D-05-0.893D-04-0.235D-04 0.493D-04
 Coeff:      0.193D-03-0.396D-03-0.177D-02-0.376D-02 0.958D-02 0.579D-02
 Coeff:     -0.177D-01-0.166D-01 0.489D-01 0.103D+00-0.108D+00-0.545D+00
 Coeff:     -0.129D+00 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=1.30D-06 DE=-7.28D-11 OVMax= 1.70D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.62D-09    CP:  1.00D+00  1.32D+00  9.39D-01  1.75D+00  1.94D+00
                    CP:  1.80D+00
 E= -2747.58399885294     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 1.38D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58399885304     IErMin=20 ErrMin= 1.38D-08
 ErrMax= 1.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-13 BMatP= 4.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-04 0.280D-04 0.682D-04-0.358D-04-0.108D-03 0.130D-03
 Coeff-Com:  0.104D-02 0.933D-03-0.982D-02 0.689D-03 0.138D-01 0.637D-02
 Coeff-Com: -0.346D-01-0.353D-01 0.126D+00 0.206D+00-0.192D+00-0.128D+01
 Coeff-Com:  0.616D+00 0.158D+01
 Coeff:     -0.470D-04 0.280D-04 0.682D-04-0.358D-04-0.108D-03 0.130D-03
 Coeff:      0.104D-02 0.933D-03-0.982D-02 0.689D-03 0.138D-01 0.637D-02
 Coeff:     -0.346D-01-0.353D-01 0.126D+00 0.206D+00-0.192D+00-0.128D+01
 Coeff:      0.616D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=1.62D-06 DE= 5.28D-11 OVMax= 2.28D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.74D-09    CP:  1.00D+00  1.32D+00  9.81D-01  2.02D+00  2.47D+00
                    CP:  2.53D+00  2.75D+00
 E= -2747.58399885293     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 6.06D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58399885304     IErMin=20 ErrMin= 6.06D-09
 ErrMax= 6.06D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.96D-14 BMatP= 2.78D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.710D-05 0.993D-05-0.274D-04-0.977D-05-0.244D-04 0.316D-03
 Coeff-Com:  0.651D-03-0.181D-03-0.397D-02 0.737D-03 0.917D-02-0.967D-03
 Coeff-Com: -0.293D-01-0.199D-01 0.891D-01 0.222D+00-0.173D+00-0.741D+00
 Coeff-Com:  0.309D+00 0.134D+01
 Coeff:      0.710D-05 0.993D-05-0.274D-04-0.977D-05-0.244D-04 0.316D-03
 Coeff:      0.651D-03-0.181D-03-0.397D-02 0.737D-03 0.917D-02-0.967D-03
 Coeff:     -0.293D-01-0.199D-01 0.891D-01 0.222D+00-0.173D+00-0.741D+00
 Coeff:      0.309D+00 0.134D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.29D-06 DE= 1.09D-11 OVMax= 1.52D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.68D-09    CP:  1.00D+00  1.33D+00  1.11D+00  2.19D+00  2.64D+00
                    CP:  2.88D+00  3.00D+00  1.99D+00
 E= -2747.58399885303     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 1.75D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58399885304     IErMin=20 ErrMin= 1.75D-09
 ErrMax= 1.75D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-14 BMatP= 7.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-04 0.225D-05 0.691D-04 0.236D-04-0.141D-03-0.179D-03
 Coeff-Com:  0.206D-02-0.123D-02-0.286D-02 0.135D-02 0.789D-02-0.231D-02
 Coeff-Com: -0.353D-01-0.825D-02 0.125D+00 0.175D+00-0.403D+00-0.177D+00
 Coeff-Com:  0.492D+00 0.826D+00
 Coeff:     -0.249D-04 0.225D-05 0.691D-04 0.236D-04-0.141D-03-0.179D-03
 Coeff:      0.206D-02-0.123D-02-0.286D-02 0.135D-02 0.789D-02-0.231D-02
 Coeff:     -0.353D-01-0.825D-02 0.125D+00 0.175D+00-0.403D+00-0.177D+00
 Coeff:      0.492D+00 0.826D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.66D-09 MaxDP=3.52D-07 DE=-1.08D-10 OVMax= 3.50D-07

 Error on total polarization charges =  0.01434
 SCF Done:  E(UBHandHLYP) =  -2747.58399885     A.U. after   29 cycles
            NFock= 29  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141078818D+03 PE=-9.654897442275D+03 EE= 2.594220289279D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Wed Jul 21 21:37:37 2021, MaxMem=  4294967296 cpu:      4185.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12938310D+03


 **** Warning!!: The largest beta MO coefficient is  0.13288939D+03

 Leave Link  801 at Wed Jul 21 21:37:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 21:37:38 2021, MaxMem=  4294967296 cpu:         8.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 21:37:38 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     255
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 21:42:11 2021, MaxMem=  4294967296 cpu:      4330.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+02 2.67D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.02D+00 5.45D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 1.54D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.66D-03 6.97D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.92D-05 7.68D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.54D-07 4.85D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-09 4.68D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-11 4.11D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.98D-13 3.13D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.88D-15 4.81D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-15 3.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 22:00:24 2021, MaxMem=  4294967296 cpu:     17462.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     255
 Leave Link  701 at Wed Jul 21 22:00:33 2021, MaxMem=  4294967296 cpu:       145.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 22:00:33 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 22:04:12 2021, MaxMem=  4294967296 cpu:      3488.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.45017765D-01-6.74387916D+00-2.96692560D+00
 Polarizability= 1.70886830D+02-1.42169187D+00 1.54862525D+02
                 3.42783893D+00 2.86550258D+00 1.40214579D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000313280    0.000037768    0.000403108
      2        6           0.001353046   -0.000013015   -0.000614564
      3        1          -0.001779249    0.000358911    0.000410963
      4        1           0.000040138   -0.000116895   -0.000163272
      5        1           0.000240669    0.000337261   -0.000247457
      6        7           0.000010317   -0.000580517   -0.000074095
      7        1          -0.000111275   -0.000099526   -0.000238920
      8        1           0.000079330    0.000046048    0.000372206
      9        6           0.001874885    0.000001379   -0.001074234
     10        1          -0.000036131    0.000032608    0.000405463
     11        8          -0.000504590   -0.000327915    0.000202324
     12        1          -0.000331657   -0.000005339   -0.000012513
     13        8           0.000672230    0.000974798    0.001072943
     14        1           0.000542380    0.000428931    0.000382585
     15        6          -0.000105557   -0.000251196   -0.000095581
     16        7          -0.001298377    0.000323966    0.000725670
     17        1          -0.000036586   -0.000107896   -0.000160456
     18        1           0.000027119    0.000111367    0.000222164
     19        8          -0.000598955   -0.000448373   -0.000125229
     20        6           0.000183506   -0.000039308   -0.000382133
     21        1           0.000184696   -0.000055294   -0.000179244
     22        6          -0.000238349    0.000102437    0.000292525
     23        1           0.001537299   -0.000833050   -0.000554907
     24        8          -0.000134388   -0.000096735    0.000107744
     25        1          -0.000168857    0.000621626   -0.000140044
     26        1           0.000239453   -0.000373884   -0.000103227
     27       29          -0.001686206   -0.000121722   -0.000342866
     28       17           0.000358390    0.000093562   -0.000088957
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001874885 RMS     0.000555846
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 22:04:12 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003201918 RMS     0.000837104
 Search for a local minimum.
 Step number  12 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .83710D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.08611393 RMS(Int)=  0.00236908
 Iteration  2 RMS(Cart)=  0.00503947 RMS(Int)=  0.00010927
 Iteration  3 RMS(Cart)=  0.00001560 RMS(Int)=  0.00010913
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010913
 ITry= 1 IFail=0 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88743   0.00062   0.00000   0.00961   0.00961   2.89704
    R2        2.05278  -0.00154   0.00000  -0.02404  -0.02404   2.02874
    R3        2.05063  -0.00020   0.00000  -0.00313  -0.00313   2.04750
    R4        2.04860   0.00008   0.00000   0.00124   0.00124   2.04984
    R5        2.78042  -0.00058   0.00000  -0.00913  -0.00913   2.77129
    R6        2.86598  -0.00019   0.00000  -0.00293  -0.00293   2.86305
    R7        2.05335   0.00016   0.00000   0.00253   0.00253   2.05588
    R8        1.91141   0.00003   0.00000   0.00050   0.00050   1.91190
    R9        1.90873   0.00034   0.00000   0.00533   0.00533   1.91405
   R10        3.87457  -0.00067   0.00000  -0.01039  -0.01039   3.86418
   R11        2.48079   0.00053   0.00000   0.00823   0.00823   2.48903
   R12        2.28736  -0.00013   0.00000  -0.00200  -0.00200   2.28536
   R13        1.81331   0.00027   0.00000   0.00414   0.00414   1.81745
   R14        2.05181  -0.00037   0.00000  -0.00575  -0.00575   2.04606
   R15        2.05004  -0.00019   0.00000  -0.00294  -0.00294   2.04710
   R16        2.88850   0.00034   0.00000   0.00538   0.00538   2.89388
   R17        2.04828   0.00023   0.00000   0.00366   0.00366   2.05195
   R18        1.90823   0.00024   0.00000   0.00375   0.00375   1.91198
   R19        2.77712   0.00086   0.00000   0.01344   0.01345   2.79057
   R20        1.91143  -0.00116   0.00000  -0.01806  -0.01806   1.89337
   R21        3.93759   0.00039   0.00000   0.00607   0.00607   3.94367
   R22        2.30515  -0.00027   0.00000  -0.00420  -0.00420   2.30094
   R23        3.80340  -0.00077   0.00000  -0.01198  -0.01198   3.79142
   R24        2.85754   0.00019   0.00000   0.00297   0.00297   2.86051
   R25        2.05160   0.00055   0.00000   0.00863   0.00863   2.06023
   R26        2.45910   0.00008   0.00000   0.00120   0.00120   2.46029
   R27        1.81531  -0.00015   0.00000  -0.00230  -0.00230   1.81301
   R28        4.33336  -0.00012   0.00000  -0.00184  -0.00184   4.33153
    A1        1.94172   0.00132   0.00000   0.02059   0.02057   1.96229
    A2        1.91171  -0.00030   0.00000  -0.00471  -0.00471   1.90701
    A3        1.93400   0.00020   0.00000   0.00314   0.00312   1.93712
    A4        1.90194  -0.00037   0.00000  -0.00573  -0.00573   1.89621
    A5        1.89165  -0.00089   0.00000  -0.01390  -0.01395   1.87770
    A6        1.88151  -0.00001   0.00000  -0.00021  -0.00020   1.88131
    A7        1.93760   0.00320   0.00000   0.05000   0.05013   1.98773
    A8        1.90855  -0.00001   0.00000  -0.00018   0.00039   1.90893
    A9        1.90905  -0.00164   0.00000  -0.02565  -0.02566   1.88340
   A10        1.88639  -0.00273   0.00000  -0.04264  -0.04266   1.84373
   A11        1.92137  -0.00055   0.00000  -0.00861  -0.00832   1.91305
   A12        1.90038   0.00173   0.00000   0.02699   0.02674   1.92711
   A13        1.92173   0.00052   0.00000   0.00817   0.00774   1.92946
   A14        1.90962   0.00055   0.00000   0.00866   0.00883   1.91845
   A15        2.00820  -0.00218   0.00000  -0.03402  -0.03405   1.97415
   A16        1.84451  -0.00017   0.00000  -0.00267  -0.00264   1.84187
   A17        1.78679  -0.00080   0.00000  -0.01253  -0.01269   1.77410
   A18        1.98183   0.00212   0.00000   0.03305   0.03321   2.01504
   A19        2.06259   0.00053   0.00000   0.00831   0.00831   2.07091
   A20        2.13389  -0.00186   0.00000  -0.02907  -0.02907   2.10482
   A21        2.08568   0.00132   0.00000   0.02069   0.02069   2.10636
   A22        1.98405   0.00033   0.00000   0.00514   0.00514   1.98919
   A23        1.90460  -0.00037   0.00000  -0.00577  -0.00577   1.89883
   A24        1.93285   0.00105   0.00000   0.01642   0.01642   1.94928
   A25        1.89735  -0.00030   0.00000  -0.00475  -0.00475   1.89260
   A26        1.90444  -0.00024   0.00000  -0.00368  -0.00369   1.90075
   A27        1.88378   0.00011   0.00000   0.00168   0.00167   1.88545
   A28        1.93989  -0.00028   0.00000  -0.00433  -0.00433   1.93556
   A29        1.91543   0.00013   0.00000   0.00202   0.00202   1.91745
   A30        1.84400   0.00023   0.00000   0.00364   0.00362   1.84762
   A31        1.93970   0.00031   0.00000   0.00490   0.00488   1.94459
   A32        1.92676  -0.00070   0.00000  -0.01096  -0.01096   1.91580
   A33        1.92668  -0.00015   0.00000  -0.00235  -0.00236   1.92432
   A34        1.90978   0.00018   0.00000   0.00285   0.00281   1.91259
   A35        2.02810   0.00023   0.00000   0.00354   0.00354   2.03164
   A36        1.93617   0.00065   0.00000   0.01015   0.01014   1.94631
   A37        1.91657  -0.00010   0.00000  -0.00153  -0.00152   1.91505
   A38        1.91263  -0.00036   0.00000  -0.00564  -0.00564   1.90699
   A39        1.86586  -0.00032   0.00000  -0.00493  -0.00493   1.86094
   A40        1.93175  -0.00012   0.00000  -0.00185  -0.00183   1.92992
   A41        1.90006   0.00024   0.00000   0.00380   0.00378   1.90384
   A42        2.11542   0.00024   0.00000   0.00380   0.00381   2.11922
   A43        2.07760  -0.00082   0.00000  -0.01278  -0.01278   2.06482
   A44        2.08962   0.00057   0.00000   0.00897   0.00897   2.09858
   A45        1.98257   0.00061   0.00000   0.00957   0.00957   1.99214
   A46        1.69469   0.00254   0.00000   0.03968   0.03969   1.73439
   A47        1.63138  -0.00162   0.00000  -0.02529  -0.02528   1.60610
   A48        1.39347   0.00012   0.00000   0.00191   0.00190   1.39537
   A49        2.51700  -0.00023   0.00000  -0.00365  -0.00358   2.51342
   A50        1.66613  -0.00039   0.00000  -0.00603  -0.00603   1.66010
   A51        3.08817   0.00266   0.00000   0.04159   0.04159   3.12976
   A52        3.33903   0.00031   0.00000   0.00480   0.00481   3.34384
    D1        1.05393  -0.00046   0.00000  -0.00715  -0.00701   1.04692
    D2       -1.02590   0.00095   0.00000   0.01484   0.01472  -1.01118
    D3       -3.10555  -0.00016   0.00000  -0.00256  -0.00262  -3.10817
    D4       -1.04988  -0.00065   0.00000  -0.01008  -0.00993  -1.05980
    D5       -3.12971   0.00076   0.00000   0.01191   0.01180  -3.11791
    D6        1.07383  -0.00035   0.00000  -0.00549  -0.00554   1.06829
    D7       -3.12348  -0.00056   0.00000  -0.00879  -0.00863  -3.13210
    D8        1.07987   0.00085   0.00000   0.01320   0.01310   1.09298
    D9       -0.99978  -0.00027   0.00000  -0.00420  -0.00423  -1.00401
   D10        2.65755  -0.00050   0.00000  -0.00784  -0.00757   2.64998
   D11        0.63759  -0.00091   0.00000  -0.01424  -0.01400   0.62358
   D12       -1.61794  -0.00252   0.00000  -0.03928  -0.03903  -1.65697
   D13       -1.53255  -0.00033   0.00000  -0.00508  -0.00541  -1.53796
   D14        2.73066  -0.00074   0.00000  -0.01149  -0.01184   2.71882
   D15        0.47514  -0.00234   0.00000  -0.03652  -0.03687   0.43827
   D16        0.54107  -0.00018   0.00000  -0.00282  -0.00272   0.53835
   D17       -1.47890  -0.00059   0.00000  -0.00923  -0.00915  -1.48805
   D18        2.54876  -0.00219   0.00000  -0.03426  -0.03418   2.51458
   D19       -1.33098   0.00062   0.00000   0.00974   0.00977  -1.32121
   D20        1.76171   0.00055   0.00000   0.00866   0.00870   1.77041
   D21        2.84095  -0.00160   0.00000  -0.02502  -0.02521   2.81575
   D22       -0.34954  -0.00167   0.00000  -0.02610  -0.02628  -0.37582
   D23        0.75403  -0.00035   0.00000  -0.00539  -0.00524   0.74879
   D24       -2.43646  -0.00041   0.00000  -0.00647  -0.00632  -2.44278
   D25        1.65110   0.00019   0.00000   0.00298   0.00278   1.65388
   D26       -2.08839   0.00018   0.00000   0.00284   0.00255  -2.08584
   D27       -2.54791  -0.00082   0.00000  -0.01288  -0.01262  -2.56053
   D28       -0.00421  -0.00083   0.00000  -0.01302  -0.01285  -0.01706
   D29       -0.56830  -0.00058   0.00000  -0.00901  -0.00893  -0.57722
   D30        1.97540  -0.00059   0.00000  -0.00915  -0.00916   1.96624
   D31       -0.09535  -0.00014   0.00000  -0.00220  -0.00222  -0.09757
   D32        3.09375   0.00002   0.00000   0.00028   0.00029   3.09404
   D33        0.99418  -0.00011   0.00000  -0.00167  -0.00166   0.99251
   D34       -1.06450  -0.00005   0.00000  -0.00083  -0.00083  -1.06533
   D35        3.13239  -0.00007   0.00000  -0.00108  -0.00109   3.13131
   D36       -1.10262  -0.00015   0.00000  -0.00237  -0.00236  -1.10497
   D37        3.12189  -0.00010   0.00000  -0.00153  -0.00153   3.12037
   D38        1.03560  -0.00011   0.00000  -0.00178  -0.00178   1.03382
   D39        3.10516   0.00003   0.00000   0.00053   0.00053   3.10569
   D40        1.04648   0.00009   0.00000   0.00137   0.00136   1.04784
   D41       -1.03981   0.00007   0.00000   0.00111   0.00110  -1.03871
   D42        0.48077  -0.00005   0.00000  -0.00079  -0.00078   0.47999
   D43        2.57002   0.00001   0.00000   0.00009   0.00009   2.57011
   D44       -1.64631   0.00005   0.00000   0.00072   0.00072  -1.64559
   D45        2.50639  -0.00010   0.00000  -0.00155  -0.00156   2.50483
   D46       -1.68754  -0.00004   0.00000  -0.00067  -0.00069  -1.68823
   D47        0.37931   0.00000   0.00000  -0.00005  -0.00006   0.37925
   D48       -1.66303  -0.00043   0.00000  -0.00674  -0.00671  -1.66974
   D49        0.42622  -0.00038   0.00000  -0.00586  -0.00584   0.42038
   D50        2.49308  -0.00034   0.00000  -0.00524  -0.00522   2.48786
   D51        0.87587   0.00031   0.00000   0.00488   0.00489   0.88076
   D52       -2.46317   0.00001   0.00000   0.00008   0.00008  -2.46308
   D53       -0.97570  -0.00042   0.00000  -0.00663  -0.00662  -0.98232
   D54        3.00542   0.00059   0.00000   0.00915   0.00916   3.01458
   D55       -0.33361   0.00028   0.00000   0.00435   0.00435  -0.32926
   D56        1.15386  -0.00015   0.00000  -0.00235  -0.00236   1.15150
   D57       -1.15392  -0.00027   0.00000  -0.00415  -0.00415  -1.15807
   D58        1.79023  -0.00057   0.00000  -0.00894  -0.00896   1.78127
   D59       -3.00548  -0.00100   0.00000  -0.01565  -0.01567  -3.02115
   D60        0.06333   0.00017   0.00000   0.00258   0.00257   0.06590
   D61       -3.11375   0.00015   0.00000   0.00234   0.00234  -3.11141
   D62        0.15703  -0.00019   0.00000  -0.00292  -0.00292   0.15411
   D63       -2.35919  -0.00001   0.00000  -0.00009  -0.00016  -2.35935
   D64        1.76090   0.00064   0.00000   0.00993   0.00994   1.77084
   D65       -1.34496   0.00068   0.00000   0.01061   0.01061  -1.33435
   D66       -0.34092   0.00010   0.00000   0.00153   0.00154  -0.33939
   D67        2.83640   0.00014   0.00000   0.00220   0.00221   2.83861
   D68       -2.42833   0.00028   0.00000   0.00445   0.00445  -2.42387
   D69        0.74900   0.00033   0.00000   0.00512   0.00512   0.75413
   D70        3.09051   0.00025   0.00000   0.00387   0.00386   3.09437
   D71       -0.08604   0.00023   0.00000   0.00353   0.00354  -0.08251
         Item               Value     Threshold  Converged?
 Maximum Force            0.003202     0.000450     NO 
 RMS     Force            0.000837     0.000300     NO 
 Maximum Displacement     0.352215     0.001800     NO 
 RMS     Displacement     0.088987     0.001200     NO 
 Predicted change in Energy=-3.237913D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 22:04:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.822209    2.072275    0.605772
      2          6           0       -2.748977    0.541793    0.555754
      3          1           0       -1.920125    2.537207    0.255601
      4          1           0       -3.001130    2.388409    1.626556
      5          1           0       -3.639561    2.442274   -0.003876
      6          7           0       -1.670866   -0.028112    1.370316
      7          1           0       -1.915488   -0.958970    1.682202
      8          1           0       -1.550817    0.518070    2.214818
      9          6           0       -2.465491    0.098352   -0.864954
     10          1           0       -3.706635    0.149856    0.891696
     11          8           0       -3.443086    0.140297   -1.746655
     12          1           0       -4.296351    0.379555   -1.372943
     13          8           0       -1.351271   -0.237164   -1.194349
     14          1           0        3.159382   -0.079236    1.692615
     15          6           0        3.435595    0.872371    1.256205
     16          7           0        1.065263    1.385791    0.706264
     17          1           0        3.456712    1.621894    2.038035
     18          1           0        1.089277    1.582090    1.698527
     19          8           0        1.526542   -0.534059   -1.031668
     20          6           0        2.441548    1.309552    0.176460
     21          1           0        4.437759    0.784786    0.847482
     22          6           0        2.419464    0.288770   -0.941063
     23          1           0        0.582690    2.156846    0.286190
     24          8           0        3.387359    0.247728   -1.810842
     25          1           0        2.750516    2.273825   -0.227661
     26          1           0        4.036254    0.947039   -1.709080
     27         29           0        0.037290   -0.385372    0.304521
     28         17           0       -0.044850   -2.628353    0.769513
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.533049   0.000000
     3  H    1.073563   2.181460   0.000000
     4  H    1.083492   2.149463   1.752208   0.000000
     5  H    1.084727   2.172131   1.741493   1.751800   0.000000
     6  N    2.514308   1.466502   2.808128   2.770350   3.444847
     7  H    3.342049   2.053260   3.776039   3.519470   4.169382
     8  H    2.573135   2.046618   2.837576   2.438776   3.603889
     9  C    2.487298   1.515063   2.738810   3.426207   2.759323
    10  H    2.135335   1.087925   3.048882   2.459447   2.462057
    11  O    3.106757   2.438047   3.474711   4.077731   2.893956
    12  H    2.992274   2.478015   3.599176   3.835373   2.561352
    13  O    3.276828   2.371332   3.181679   4.192037   3.719258
    14  H    6.449005   6.048705   5.891704   6.636682   7.447262
    15  C    6.404916   6.232885   5.697072   6.623214   7.355966
    16  N    3.948899   3.909401   3.231316   4.288093   4.873995
    17  H    6.455933   6.471039   5.738052   6.516178   7.429637
    18  H    4.090736   4.137673   3.471424   4.169743   5.099019
    19  O    5.327835   4.685876   4.792625   6.008893   6.050085
    20  C    5.336028   5.260691   4.531842   5.734933   6.188333
    21  H    7.377207   7.196758   6.621480   7.649551   8.289461
    22  C    5.748802   5.386768   5.031849   6.354840   6.498283
    23  H    3.420910   3.712286   2.531738   3.833272   4.241817
    24  O    6.908526   6.583455   6.138509   7.563797   7.580156
    25  H    5.638306   5.818771   4.702956   6.044227   6.396212
    26  H    7.325518   7.164710   6.470476   7.920151   8.003848
    27  Cu   3.782528   2.947209   3.517860   4.321301   4.648648
    28  Cl   5.462274   4.172268   5.519400   5.885747   6.263492
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.011736   0.000000
     8  H    1.012872   1.611929   0.000000
     9  C    2.375680   2.812195   3.240029   0.000000
    10  H    2.098834   2.250023   2.556127   2.151491   0.000000
    11  O    3.589517   3.911394   4.406435   1.317136   2.651499
    12  H    3.819010   4.098057   4.519865   1.920723   2.351408
    13  O    2.592942   3.018921   3.497515   1.209363   3.170033
    14  H    4.841259   5.150568   4.776551   6.181577   6.916368
    15  C    5.186506   5.671806   5.090066   6.318326   7.187931
    16  N    3.150634   3.916024   3.142062   4.073383   4.932843
    17  H    5.427746   5.970596   5.130792   6.769122   7.402332
    18  H    3.212299   3.935209   2.892886   4.627017   5.069817
    19  O    4.030996   4.403772   4.595300   4.045253   5.617225
    20  C    4.486267   5.137822   4.551958   5.160483   6.297350
    21  H    6.184615   6.640873   6.148478   7.145523   8.169225
    22  C    4.708895   5.218255   5.076937   4.889258   6.395889
    23  H    3.320827   4.230609   3.310143   3.854081   4.774197
    24  O    5.981764   6.463565   6.376881   5.930672   7.591973
    25  H    5.234603   5.989168   5.248794   5.687315   6.889049
    26  H    6.557806   7.110338   6.840786   6.611014   8.206819
    27  Cu   2.044836   2.457715   2.643393   2.804564   3.827300
    28  Cl   3.125083   2.668169   3.775821   3.995736   4.598048
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.961752   0.000000
    13  O    2.196180   3.014255   0.000000
    14  H    7.447775   8.074409   5.357751   0.000000
    15  C    7.541177   8.181582   5.490935   1.082730   0.000000
    16  N    5.281409   5.838024   3.476485   2.739439   2.486867
    17  H    8.007884   8.560850   6.084497   1.761126   1.083277
    18  H    5.872849   6.315458   4.199367   2.654312   2.490896
    19  O    5.065882   5.904002   2.897658   3.208543   3.294979
    20  C    6.300353   6.976018   4.319366   2.177784   1.531374
    21  H    8.321816   9.021041   6.223048   1.759271   1.085844
    22  C    5.919503   6.730300   3.815653   2.760284   2.490200
    23  H    4.940223   5.451287   3.415185   3.690180   3.275648
    24  O    6.831591   7.697307   4.803104   3.526059   3.130380
    25  H    6.724581   7.386356   4.905528   3.064560   2.152966
    26  H    7.522817   8.358668   5.540101   3.659737   3.026430
    27  Cu   4.073901   4.709506   2.048580   3.430449   3.746478
    28  Cl   5.054160   5.631420   3.358761   4.197287   4.960387
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.747432   0.000000
    18  H    1.011779   2.391986   0.000000
    19  O    2.630401   4.218621   3.481846   0.000000
    20  C    1.476707   2.143262   2.054167   2.386569   0.000000
    21  H    3.428538   1.755169   3.545744   3.707525   2.170370
    22  C    2.398124   3.424635   3.226377   1.217607   1.513718
    23  H    1.001930   3.408098   1.606757   3.141429   2.045800
    24  O    3.608759   4.087419   4.401974   2.163549   2.443645
    25  H    2.121531   2.461118   2.635984   3.166821   1.090228
    26  H    3.853982   3.851255   4.549698   2.991855   2.495950
    27  Cu   2.086898   4.327427   2.630748   2.006335   2.944422
    28  Cl   4.165298   5.651078   4.458379   3.177985   4.694782
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.741977   0.000000
    23  H    4.130272   2.893025   0.000000
    24  O    2.908343   1.301930   3.988539   0.000000
    25  H    2.493985   2.135177   2.230962   2.648982   0.000000
    26  H    2.592979   1.907139   4.167954   0.959404   2.368140
    27  Cu   4.585651   2.771407   2.600129   4.012298   3.836162
    28  Cl   5.634659   4.184318   4.850313   5.168185   5.730600
                   26         27         28
    26  H    0.000000
    27  Cu   4.671362   0.000000
    28  Cl   5.965087   2.292145   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.52D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.777981   -2.068225   -0.749209
      2          6           0       -2.728719   -0.547558   -0.561100
      3          1           0       -1.867070   -2.548291   -0.445374
      4          1           0       -2.956547   -2.293583   -1.793853
      5          1           0       -3.586588   -2.505004   -0.173004
      6          7           0       -1.663485    0.111029   -1.324097
      7          1           0       -1.924211    1.062208   -1.549685
      8          1           0       -1.538680   -0.354519   -2.214939
      9          6           0       -2.445786   -0.229916    0.893022
     10          1           0       -3.693978   -0.142363   -0.857197
     11          8           0       -3.418555   -0.367224    1.770355
     12          1           0       -4.269632   -0.585452    1.379187
     13          8           0       -1.335514    0.092386    1.247952
     14          1           0        3.163828    0.269114   -1.655525
     15          6           0        3.457039   -0.713479   -1.307901
     16          7           0        1.097656   -1.312759   -0.799290
     17          1           0        3.486425   -1.388775   -2.154424
     18          1           0        1.120233   -1.418090   -1.805318
     19          8           0        1.536474    0.449227    1.103827
     20          6           0        2.474971   -1.262531   -0.269060
     21          1           0        4.459551   -0.647045   -0.896059
     22          6           0        2.441865   -0.347503    0.936332
     23          1           0        0.629255   -2.126343   -0.449225
     24          8           0        3.412956   -0.369671    1.803229
     25          1           0        2.800985   -2.254287    0.045158
     26          1           0        4.072351   -1.046337    1.636564
     27         29           0        0.043666    0.397969   -0.235679
     28         17           0       -0.076039    2.672194   -0.495489
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7440760      0.3507894      0.3202087
 Leave Link  202 at Wed Jul 21 22:04:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1588.6163929179 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2174
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.87D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     142
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    292.762 Ang**2
 GePol: Cavity volume                                =    304.121 Ang**3
 Leave Link  301 at Wed Jul 21 22:04:12 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.06D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.08D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 22:04:13 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 22:04:13 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935   -0.007086   -0.008692   -0.001990 Ang=  -1.31 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04463688208    
 Leave Link  401 at Wed Jul 21 22:04:16 2021, MaxMem=  4294967296 cpu:        41.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14178828.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   1630    142.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    162.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.27D-12 for   1153   1113.
 E= -2747.55612381726    
 DIIS: error= 8.48D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55612381726     IErMin= 1 ErrMin= 8.48D-03
 ErrMax= 8.48D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-01 BMatP= 1.78D-01
 IDIUse=3 WtCom= 9.15D-01 WtEn= 8.48D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.463 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.34D-02 MaxDP=2.31D+00              OVMax= 2.73D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.30D-02    CP:  1.04D+00
 E= -2747.57946943982     Delta-E=       -0.023345622564 Rises=F Damp=F
 DIIS: error= 9.10D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.57946943982     IErMin= 2 ErrMin= 9.10D-04
 ErrMax= 9.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-03 BMatP= 1.78D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.10D-03
 Coeff-Com: -0.214D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.212D-01 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-03 MaxDP=1.17D-01 DE=-2.33D-02 OVMax= 9.04D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.32D-03    CP:  1.04D+00  1.00D+00
 E= -2747.57994250669     Delta-E=       -0.000473066872 Rises=F Damp=F
 DIIS: error= 1.00D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57994250669     IErMin= 2 ErrMin= 9.10D-04
 ErrMax= 1.00D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-03 BMatP= 3.70D-03
 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01
 Coeff-Com: -0.285D-01 0.563D+00 0.465D+00
 Coeff-En:   0.000D+00 0.195D+00 0.805D+00
 Coeff:     -0.683D-02 0.283D+00 0.724D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=1.71D-03 MaxDP=2.84D-01 DE=-4.73D-04 OVMax= 7.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.45D-04    CP:  1.05D+00  1.09D+00  4.88D-01
 E= -2747.58018990530     Delta-E=       -0.000247398604 Rises=F Damp=F
 DIIS: error= 8.87D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58018990530     IErMin= 4 ErrMin= 8.87D-04
 ErrMax= 8.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-03 BMatP= 3.70D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.87D-03
 Coeff-Com: -0.368D-02-0.373D-01 0.461D+00 0.580D+00
 Coeff-En:   0.000D+00 0.000D+00 0.384D+00 0.616D+00
 Coeff:     -0.365D-02-0.370D-01 0.461D+00 0.580D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.65D-04 MaxDP=1.48D-01 DE=-2.47D-04 OVMax= 3.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.12D-04    CP:  1.05D+00  1.04D+00  7.31D-01  4.87D-01
 E= -2747.58057083122     Delta-E=       -0.000380925924 Rises=F Damp=F
 DIIS: error= 9.14D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58057083122     IErMin= 5 ErrMin= 9.14D-05
 ErrMax= 9.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-05 BMatP= 3.38D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04-0.593D-01 0.212D+00 0.309D+00 0.539D+00
 Coeff:      0.247D-04-0.593D-01 0.212D+00 0.309D+00 0.539D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.17D-05 MaxDP=1.06D-02 DE=-3.81D-04 OVMax= 1.52D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.33D-05    CP:  1.05D+00  1.05D+00  7.30D-01  5.72D-01  9.28D-01
 E= -2747.58059144227     Delta-E=       -0.000020611054 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58059144227     IErMin= 5 ErrMin= 9.14D-05
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.535D-03-0.132D-01-0.236D-02 0.750D-02 0.168D+00 0.840D+00
 Coeff:      0.535D-03-0.132D-01-0.236D-02 0.750D-02 0.168D+00 0.840D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.21D-05 MaxDP=1.25D-02 DE=-2.06D-05 OVMax= 1.91D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.77D-05    CP:  1.05D+00  1.05D+00  7.44D-01  6.07D-01  1.04D+00
                    CP:  1.79D+00
 E= -2747.58061135179     Delta-E=       -0.000019909516 Rises=F Damp=F
 DIIS: error= 9.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58061135179     IErMin= 5 ErrMin= 9.14D-05
 ErrMax= 9.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-04 0.340D-01-0.119D+00-0.178D+00-0.279D+00 0.112D-02
 Coeff-Com:  0.154D+01
 Coeff:     -0.281D-04 0.340D-01-0.119D+00-0.178D+00-0.279D+00 0.112D-02
 Coeff:      0.154D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.19D-02 DE=-1.99D-05 OVMax= 3.89D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.76D-05    CP:  1.05D+00  1.04D+00  7.39D-01  6.63D-01  1.33D+00
                    CP:  3.00D+00  2.76D+00
 E= -2747.58064711973     Delta-E=       -0.000035767943 Rises=F Damp=F
 DIIS: error= 8.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58064711973     IErMin= 8 ErrMin= 8.05D-05
 ErrMax= 8.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.03D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.806D-03 0.368D-01-0.515D-01-0.967D-01-0.354D+00-0.123D+01
 Coeff-Com:  0.882D+00 0.181D+01
 Coeff:     -0.806D-03 0.368D-01-0.515D-01-0.967D-01-0.354D+00-0.123D+01
 Coeff:      0.882D+00 0.181D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=4.91D-02 DE=-3.58D-05 OVMax= 7.85D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-04    CP:  1.04D+00  1.04D+00  7.36D-01  7.62D-01  1.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58070112465     Delta-E=       -0.000054004922 Rises=F Damp=F
 DIIS: error= 4.65D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58070112465     IErMin= 9 ErrMin= 4.65D-05
 ErrMax= 4.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 7.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-03-0.273D-01 0.107D+00 0.159D+00 0.234D+00-0.238D+00
 Coeff-Com: -0.125D+01 0.200D+00 0.182D+01
 Coeff:     -0.113D-03-0.273D-01 0.107D+00 0.159D+00 0.234D+00-0.238D+00
 Coeff:     -0.125D+01 0.200D+00 0.182D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.70D-04 MaxDP=5.60D-02 DE=-5.40D-05 OVMax= 8.85D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.47D-05    CP:  1.04D+00  1.03D+00  7.32D-01  8.91D-01  2.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58073007452     Delta-E=       -0.000028949864 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58073007452     IErMin=10 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-07 BMatP= 3.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03-0.177D-01 0.502D-01 0.793D-01 0.165D+00 0.140D+00
 Coeff-Com: -0.641D+00-0.288D+00 0.708D+00 0.803D+00
 Coeff:      0.107D-03-0.177D-01 0.502D-01 0.793D-01 0.165D+00 0.140D+00
 Coeff:     -0.641D+00-0.288D+00 0.708D+00 0.803D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.09D-05 MaxDP=1.07D-02 DE=-2.89D-05 OVMax= 1.80D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  1.04D+00  1.03D+00  7.33D-01  9.19D-01  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.21D+00
 E= -2747.58073176584     Delta-E=       -0.000001691324 Rises=F Damp=F
 DIIS: error= 6.58D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58073176584     IErMin=11 ErrMin= 6.58D-06
 ErrMax= 6.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 6.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-04 0.168D-02-0.107D-01-0.132D-01-0.167D-01 0.796D-01
 Coeff-Com:  0.995D-01-0.877D-01-0.213D+00 0.176D+00 0.984D+00
 Coeff:      0.345D-04 0.168D-02-0.107D-01-0.132D-01-0.167D-01 0.796D-01
 Coeff:      0.995D-01-0.877D-01-0.213D+00 0.176D+00 0.984D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.39D-05 MaxDP=3.02D-03 DE=-1.69D-06 OVMax= 5.42D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.26D-06    CP:  1.04D+00  1.03D+00  7.33D-01  9.31D-01  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.29D+00
                    CP:  1.71D+00
 E= -2747.58073203295     Delta-E=       -0.000000267109 Rises=F Damp=F
 DIIS: error= 5.48D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58073203295     IErMin=12 ErrMin= 5.48D-06
 ErrMax= 5.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 1.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04 0.451D-02-0.141D-01-0.199D-01-0.503D-01-0.172D-02
 Coeff-Com:  0.161D+00 0.477D-01-0.224D+00-0.132D+00 0.412D+00 0.817D+00
 Coeff:     -0.183D-04 0.451D-02-0.141D-01-0.199D-01-0.503D-01-0.172D-02
 Coeff:      0.161D+00 0.477D-01-0.224D+00-0.132D+00 0.412D+00 0.817D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=1.94D-03 DE=-2.67D-07 OVMax= 2.45D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.99D-06    CP:  1.04D+00  1.03D+00  7.32D-01  9.38D-01  2.63D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.32D+00
                    CP:  2.02D+00  1.30D+00
 E= -2747.58073212894     Delta-E=       -0.000000095993 Rises=F Damp=F
 DIIS: error= 4.73D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58073212894     IErMin=13 ErrMin= 4.73D-06
 ErrMax= 4.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-08 BMatP= 8.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.699D-05 0.439D-03-0.499D-03-0.434D-03-0.855D-02-0.553D-02
 Coeff-Com:  0.767D-02 0.179D-01-0.678D-02-0.491D-01-0.567D-01 0.215D+00
 Coeff-Com:  0.887D+00
 Coeff:     -0.699D-05 0.439D-03-0.499D-03-0.434D-03-0.855D-02-0.553D-02
 Coeff:      0.767D-02 0.179D-01-0.678D-02-0.491D-01-0.567D-01 0.215D+00
 Coeff:      0.887D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.75D-06 MaxDP=6.73D-04 DE=-9.60D-08 OVMax= 1.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.04D+00  1.03D+00  7.32D-01  9.40D-01  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  2.08D+00  1.38D+00  1.52D+00
 E= -2747.58073217986     Delta-E=       -0.000000050912 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58073217986     IErMin=14 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-08 BMatP= 3.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D-05-0.213D-02 0.646D-02 0.880D-02 0.260D-01 0.180D-02
 Coeff-Com: -0.706D-01-0.306D-01 0.106D+00 0.720D-01-0.239D+00-0.510D+00
 Coeff-Com:  0.178D-01 0.161D+01
 Coeff:      0.971D-05-0.213D-02 0.646D-02 0.880D-02 0.260D-01 0.180D-02
 Coeff:     -0.706D-01-0.306D-01 0.106D+00 0.720D-01-0.239D+00-0.510D+00
 Coeff:      0.178D-01 0.161D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.42D-06 MaxDP=4.20D-04 DE=-5.09D-08 OVMax= 3.14D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.64D-06    CP:  1.04D+00  1.03D+00  7.31D-01  9.43D-01  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
                    CP:  2.18D+00  1.57D+00  2.43D+00  3.00D+00
 E= -2747.58073226183     Delta-E=       -0.000000081976 Rises=F Damp=F
 DIIS: error= 3.26D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58073226183     IErMin=15 ErrMin= 3.26D-06
 ErrMax= 3.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-08 BMatP= 2.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.834D-05-0.127D-03-0.716D-03-0.196D-02 0.953D-02 0.514D-02
 Coeff-Com:  0.106D-01-0.214D-01-0.102D-01 0.468D-01 0.207D-02-0.354D+00
 Coeff-Com: -0.916D+00 0.665D+00 0.156D+01
 Coeff:      0.834D-05-0.127D-03-0.716D-03-0.196D-02 0.953D-02 0.514D-02
 Coeff:      0.106D-01-0.214D-01-0.102D-01 0.468D-01 0.207D-02-0.354D+00
 Coeff:     -0.916D+00 0.665D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.05D-06 MaxDP=8.62D-04 DE=-8.20D-08 OVMax= 4.81D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.29D-06    CP:  1.04D+00  1.03D+00  7.31D-01  9.45D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  2.33D+00  1.79D+00  3.00D+00  3.00D+00  2.49D+00
 E= -2747.58073234321     Delta-E=       -0.000000081378 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58073234321     IErMin=16 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-09 BMatP= 1.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-05 0.109D-02-0.350D-02-0.503D-02-0.113D-01 0.976D-03
 Coeff-Com:  0.374D-01 0.115D-01-0.603D-01-0.234D-01 0.162D+00 0.223D+00
 Coeff-Com: -0.311D+00-0.910D+00 0.470D+00 0.142D+01
 Coeff:     -0.345D-05 0.109D-02-0.350D-02-0.503D-02-0.113D-01 0.976D-03
 Coeff:      0.374D-01 0.115D-01-0.603D-01-0.234D-01 0.162D+00 0.223D+00
 Coeff:     -0.311D+00-0.910D+00 0.470D+00 0.142D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.75D-06 MaxDP=8.91D-04 DE=-8.14D-08 OVMax= 4.31D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  1.04D+00  1.03D+00  7.31D-01  9.48D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  2.37D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00
 E= -2747.58073237682     Delta-E=       -0.000000033607 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58073237682     IErMin=17 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 5.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-05 0.230D-03-0.553D-03-0.795D-03-0.291D-02-0.162D-02
 Coeff-Com:  0.644D-02 0.293D-02-0.925D-02-0.111D-01 0.459D-01 0.130D+00
 Coeff-Com:  0.151D+00-0.346D+00-0.279D+00 0.238D+00 0.108D+01
 Coeff:     -0.150D-05 0.230D-03-0.553D-03-0.795D-03-0.291D-02-0.162D-02
 Coeff:      0.644D-02 0.293D-02-0.925D-02-0.111D-01 0.459D-01 0.130D+00
 Coeff:      0.151D+00-0.346D+00-0.279D+00 0.238D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.69D-04 DE=-3.36D-08 OVMax= 1.17D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.86D-07    CP:  1.04D+00  1.03D+00  7.31D-01  9.48D-01  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  2.34D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.37D+00  1.46D+00
 E= -2747.58073237978     Delta-E=       -0.000000002960 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58073237978     IErMin=18 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-10 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06-0.130D-03 0.440D-03 0.532D-03 0.191D-02-0.126D-02
 Coeff-Com: -0.424D-02-0.163D-02 0.882D-02 0.121D-02-0.267D-01-0.266D-01
 Coeff-Com:  0.830D-01 0.141D+00-0.134D+00-0.246D+00 0.895D-01 0.111D+01
 Coeff:      0.186D-06-0.130D-03 0.440D-03 0.532D-03 0.191D-02-0.126D-02
 Coeff:     -0.424D-02-0.163D-02 0.882D-02 0.121D-02-0.267D-01-0.266D-01
 Coeff:      0.830D-01 0.141D+00-0.134D+00-0.246D+00 0.895D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.46D-07 MaxDP=1.67D-04 DE=-2.96D-09 OVMax= 2.97D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  1.04D+00  1.03D+00  7.31D-01  9.48D-01  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  2.34D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.45D+00  1.61D+00  1.30D+00
 E= -2747.58073238005     Delta-E=       -0.000000000268 Rises=F Damp=F
 DIIS: error= 9.17D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58073238005     IErMin=19 ErrMin= 9.17D-08
 ErrMax= 9.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-11 BMatP= 1.86D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-06-0.579D-04 0.179D-03 0.242D-03 0.752D-03-0.100D-03
 Coeff-Com: -0.205D-02-0.177D-03 0.328D-02 0.100D-02-0.146D-01-0.239D-01
 Coeff-Com:  0.252D-02 0.812D-01-0.568D-03-0.840D-01-0.112D+00 0.274D+00
 Coeff-Com:  0.874D+00
 Coeff:      0.130D-06-0.579D-04 0.179D-03 0.242D-03 0.752D-03-0.100D-03
 Coeff:     -0.205D-02-0.177D-03 0.328D-02 0.100D-02-0.146D-01-0.239D-01
 Coeff:      0.252D-02 0.812D-01-0.568D-03-0.840D-01-0.112D+00 0.274D+00
 Coeff:      0.874D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.23D-05 DE=-2.68D-10 OVMax= 4.11D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.51D-08    CP:  1.04D+00  1.03D+00  7.31D-01  9.48D-01  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  2.34D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.46D+00  1.63D+00  1.31D+00  1.17D+00
 E= -2747.58073238002     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 7.70D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58073238005     IErMin=20 ErrMin= 7.70D-08
 ErrMax= 7.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 3.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-07 0.204D-04-0.671D-04-0.620D-04-0.411D-03 0.384D-03
 Coeff-Com:  0.460D-03 0.413D-03-0.154D-02-0.509D-04 0.549D-02 0.482D-02
 Coeff-Com: -0.179D-01-0.304D-01 0.305D-01 0.530D-01-0.169D-01-0.259D+00
 Coeff-Com: -0.209D-01 0.125D+01
 Coeff:     -0.430D-07 0.204D-04-0.671D-04-0.620D-04-0.411D-03 0.384D-03
 Coeff:      0.460D-03 0.413D-03-0.154D-02-0.509D-04 0.549D-02 0.482D-02
 Coeff:     -0.179D-01-0.304D-01 0.305D-01 0.530D-01-0.169D-01-0.259D+00
 Coeff:     -0.209D-01 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.56D-08 MaxDP=9.49D-06 DE= 2.82D-11 OVMax= 3.00D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58073237999     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58073238005     IErMin=20 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-12 BMatP= 1.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.179D-04-0.594D-04-0.711D-04-0.283D-03 0.168D-03 0.625D-03
 Coeff-Com:  0.257D-04-0.124D-02-0.144D-03 0.613D-02 0.798D-02-0.549D-02
 Coeff-Com: -0.308D-01 0.818D-02 0.352D-01 0.303D-01-0.145D+00-0.295D+00
 Coeff-Com:  0.307D+00 0.108D+01
 Coeff:      0.179D-04-0.594D-04-0.711D-04-0.283D-03 0.168D-03 0.625D-03
 Coeff:      0.257D-04-0.124D-02-0.144D-03 0.613D-02 0.798D-02-0.549D-02
 Coeff:     -0.308D-01 0.818D-02 0.352D-01 0.303D-01-0.145D+00-0.295D+00
 Coeff:      0.307D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.73D-08 MaxDP=5.76D-06 DE= 2.36D-11 OVMax= 2.91D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.64D-08    CP:  1.00D+00
 E= -2747.58073238000     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 5.44D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58073238005     IErMin=20 ErrMin= 5.44D-08
 ErrMax= 5.44D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-12 BMatP= 6.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05-0.937D-05 0.864D-04-0.207D-03 0.806D-04-0.116D-03
 Coeff-Com:  0.318D-03-0.161D-03-0.892D-03 0.211D-03 0.808D-02 0.687D-02
 Coeff-Com: -0.145D-01-0.180D-01 0.171D-01 0.986D-01-0.717D-01-0.574D+00
 Coeff-Com:  0.295D+00 0.125D+01
 Coeff:      0.349D-05-0.937D-05 0.864D-04-0.207D-03 0.806D-04-0.116D-03
 Coeff:      0.318D-03-0.161D-03-0.892D-03 0.211D-03 0.808D-02 0.687D-02
 Coeff:     -0.145D-01-0.180D-01 0.171D-01 0.986D-01-0.717D-01-0.574D+00
 Coeff:      0.295D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.95D-08 MaxDP=6.37D-06 DE=-1.82D-12 OVMax= 3.35D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.00D+00  1.87D+00
 E= -2747.58073238000     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 4.35D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58073238005     IErMin=20 ErrMin= 4.35D-08
 ErrMax= 4.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-12 BMatP= 3.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.517D-05 0.533D-04-0.606D-04-0.504D-04 0.137D-03 0.202D-03
 Coeff-Com: -0.133D-03-0.292D-02-0.414D-02 0.443D-03 0.160D-01-0.924D-03
 Coeff-Com: -0.153D-01-0.223D-01 0.613D-01 0.189D+00-0.663D-01-0.690D+00
 Coeff-Com: -0.261D+00 0.180D+01
 Coeff:     -0.517D-05 0.533D-04-0.606D-04-0.504D-04 0.137D-03 0.202D-03
 Coeff:     -0.133D-03-0.292D-02-0.414D-02 0.443D-03 0.160D-01-0.924D-03
 Coeff:     -0.153D-01-0.223D-01 0.613D-01 0.189D+00-0.663D-01-0.690D+00
 Coeff:     -0.261D+00 0.180D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.88D-08 MaxDP=8.83D-06 DE= 0.00D+00 OVMax= 4.04D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.88D-08    CP:  1.00D+00  2.59D+00  2.13D+00
 E= -2747.58073238006     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58073238006     IErMin=20 ErrMin= 2.98D-08
 ErrMax= 2.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05 0.757D-04-0.594D-04 0.141D-04-0.369D-07 0.249D-03
 Coeff-Com: -0.704D-03-0.279D-02-0.448D-02 0.541D-02 0.743D-02-0.106D-02
 Coeff-Com: -0.152D-01-0.131D-01 0.790D-01 0.222D+00-0.256D+00-0.696D+00
 Coeff-Com:  0.239D+00 0.144D+01
 Coeff:      0.279D-05 0.757D-04-0.594D-04 0.141D-04-0.369D-07 0.249D-03
 Coeff:     -0.704D-03-0.279D-02-0.448D-02 0.541D-02 0.743D-02-0.106D-02
 Coeff:     -0.152D-01-0.131D-01 0.790D-01 0.222D+00-0.256D+00-0.696D+00
 Coeff:      0.239D+00 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.13D-08 MaxDP=6.78D-06 DE=-6.73D-11 OVMax= 3.43D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00  3.00D+00  2.83D+00  1.50D+00
 E= -2747.58073237998     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58073238006     IErMin=20 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.530D-04-0.172D-03-0.100D-03 0.353D-03 0.160D-02
 Coeff-Com:  0.839D-03-0.283D-02-0.614D-02 0.437D-02 0.705D-02 0.633D-02
 Coeff-Com: -0.399D-01-0.893D-01 0.119D+00 0.361D+00-0.946D-01-0.109D+01
 Coeff-Com:  0.521D+00 0.131D+01
 Coeff:      0.139D-03-0.530D-04-0.172D-03-0.100D-03 0.353D-03 0.160D-02
 Coeff:      0.839D-03-0.283D-02-0.614D-02 0.437D-02 0.705D-02 0.633D-02
 Coeff:     -0.399D-01-0.893D-01 0.119D+00 0.361D+00-0.946D-01-0.109D+01
 Coeff:      0.521D+00 0.131D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=4.91D-06 DE= 7.82D-11 OVMax= 2.80D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  3.00D+00  3.00D+00  1.72D+00  2.58D+00
 E= -2747.58073238002     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 5.63D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58073238006     IErMin=20 ErrMin= 5.63D-09
 ErrMax= 5.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 5.15D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-07-0.170D-04-0.526D-04-0.135D-04 0.784D-03 0.137D-02
 Coeff-Com:  0.667D-03-0.425D-02-0.104D-02 0.344D-02 0.656D-02-0.126D-01
 Coeff-Com: -0.555D-01-0.196D-01 0.201D+00 0.185D+00-0.435D+00-0.302D+00
 Coeff-Com:  0.408D+00 0.102D+01
 Coeff:      0.844D-07-0.170D-04-0.526D-04-0.135D-04 0.784D-03 0.137D-02
 Coeff:      0.667D-03-0.425D-02-0.104D-02 0.344D-02 0.656D-02-0.126D-01
 Coeff:     -0.555D-01-0.196D-01 0.201D+00 0.185D+00-0.435D+00-0.302D+00
 Coeff:      0.408D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.30D-06 DE=-3.55D-11 OVMax= 1.08D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.88D-09    CP:  1.00D+00  3.00D+00  3.00D+00  1.87D+00  3.00D+00
                    CP:  1.39D+00
 E= -2747.58073237997     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.86D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58073238006     IErMin=20 ErrMin= 1.86D-09
 ErrMax= 1.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-14 BMatP= 1.21D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.988D-05 0.378D-05-0.638D-04-0.113D-03 0.110D-03 0.477D-03
 Coeff-Com:  0.389D-05-0.735D-03 0.105D-03 0.232D-03 0.225D-02 0.340D-02
 Coeff-Com: -0.143D-01-0.198D-01 0.347D-01 0.745D-01-0.977D-01-0.122D+00
 Coeff-Com:  0.127D+00 0.101D+01
 Coeff:      0.988D-05 0.378D-05-0.638D-04-0.113D-03 0.110D-03 0.477D-03
 Coeff:      0.389D-05-0.735D-03 0.105D-03 0.232D-03 0.225D-02 0.340D-02
 Coeff:     -0.143D-01-0.198D-01 0.347D-01 0.745D-01-0.977D-01-0.122D+00
 Coeff:      0.127D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.53D-09 MaxDP=6.20D-07 DE= 4.55D-11 OVMax= 2.65D-07

 Error on total polarization charges =  0.01445
 SCF Done:  E(UBHandHLYP) =  -2747.58073238     A.U. after   27 cycles
            NFock= 27  Conv=0.45D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739263951764D+03 PE=-9.684634921636D+03 EE= 2.609173844575D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7526,   after     0.7500
 Leave Link  502 at Wed Jul 21 22:08:25 2021, MaxMem=  4294967296 cpu:      3941.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12007714D+03


 **** Warning!!: The largest beta MO coefficient is  0.12090877D+03

 Leave Link  801 at Wed Jul 21 22:08:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 22:08:26 2021, MaxMem=  4294967296 cpu:         8.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 22:08:26 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 22:12:59 2021, MaxMem=  4294967296 cpu:      4350.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.48D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 8.94D+00 5.47D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-01 1.62D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-03 6.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-05 6.53D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-07 4.21D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-09 4.44D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-11 3.34D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.91D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.18D-15 3.95D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.00D-15 3.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 22:31:27 2021, MaxMem=  4294967296 cpu:     17681.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Jul 21 22:31:36 2021, MaxMem=  4294967296 cpu:       147.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 22:31:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 22:35:17 2021, MaxMem=  4294967296 cpu:      3518.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.09267249D-01-6.59901344D+00-2.79606864D+00
 Polarizability= 1.72177873D+02-9.78828518D-01 1.53204326D+02
                 2.43314081D+00 2.47608501D+00 1.40674962D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.003275931   -0.004266568    0.004532973
      2        6          -0.004043088   -0.001467901   -0.002799503
      3        1           0.007357286    0.002118159   -0.002449022
      4        1          -0.000423608    0.000045314    0.001092155
      5        1          -0.000599101   -0.001822338    0.000384934
      6        7           0.002425756    0.007135380    0.010669761
      7        1          -0.001306532    0.000516258   -0.000653842
      8        1           0.000048470   -0.000863934   -0.001804147
      9        6          -0.013917204    0.005006269   -0.000057498
     10        1           0.000580618   -0.000979153   -0.002603020
     11        8           0.007502114   -0.001600408    0.002289786
     12        1           0.002452309   -0.000557465    0.000450121
     13        8          -0.010012890   -0.000435502   -0.019640884
     14        1          -0.001411634   -0.001563398   -0.000024206
     15        6           0.000641521    0.001814878   -0.002097977
     16        7           0.008881884   -0.004975783    0.006056459
     17        1           0.000394436    0.000838962    0.000556781
     18        1           0.000683637   -0.000028865   -0.001653154
     19        8          -0.001264120   -0.001392491    0.001271844
     20        6          -0.001305616    0.000479141    0.000207256
     21        1          -0.000899906    0.000452795    0.000316027
     22        6           0.001610663    0.000443876   -0.000618335
     23        1          -0.003560544    0.005611907   -0.003805155
     24        8           0.001120915    0.000544206   -0.000284737
     25        1          -0.001183635   -0.002420600    0.000702091
     26        1           0.000598138    0.000803841    0.000605324
     27       29           0.007355543    0.000662664    0.007637983
     28       17           0.001550519   -0.004099244    0.001717985
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019640884 RMS     0.004196720
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 22:35:17 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.044955162 RMS     0.007665080
 Search for a local minimum.
 Step number  13 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .76651D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.99902.
 Iteration  1 RMS(Cart)=  0.15278462 RMS(Int)=  0.00585355
 Iteration  2 RMS(Cart)=  0.01210159 RMS(Int)=  0.00002902
 Iteration  3 RMS(Cart)=  0.00006429 RMS(Int)=  0.00000082
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000082
 ITry= 1 IFail=0 DXMaxC= 5.30D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89704  -0.00391  -0.00941   0.00000  -0.00941   2.88763
    R2        2.02874   0.00791   0.02220   0.00000   0.02220   2.05094
    R3        2.04750   0.00112   0.00227   0.00000   0.00227   2.04977
    R4        2.04984  -0.00039  -0.00108   0.00000  -0.00108   2.04876
    R5        2.77129   0.01955   0.01271   0.00000   0.01271   2.78400
    R6        2.86305   0.01260   0.00730   0.00000   0.00730   2.87036
    R7        2.05588  -0.00097  -0.00233   0.00000  -0.00233   2.05355
    R8        1.91190  -0.00036  -0.00185   0.00000  -0.00185   1.91006
    R9        1.91405  -0.00197  -0.00527   0.00000  -0.00527   1.90878
   R10        3.86418   0.00599   0.01899   0.00000   0.01899   3.88317
   R11        2.48903  -0.00928  -0.00721   0.00000  -0.00721   2.48182
   R12        2.28536  -0.00376   0.00157   0.00000   0.00157   2.28693
   R13        1.81745  -0.00214  -0.00425   0.00000  -0.00425   1.81320
   R14        2.04606   0.00175   0.00542   0.00000   0.00542   2.05148
   R15        2.04710   0.00098   0.00254   0.00000   0.00254   2.04963
   R16        2.89388  -0.00210  -0.00586   0.00000  -0.00586   2.88801
   R17        2.05195  -0.00099  -0.00310   0.00000  -0.00310   2.04885
   R18        1.91198  -0.00160  -0.00367   0.00000  -0.00367   1.90831
   R19        2.79057  -0.00341  -0.01169   0.00000  -0.01169   2.77888
   R20        1.89337   0.00762   0.01649   0.00000   0.01649   1.90986
   R21        3.94367   0.00219   0.00065   0.00000   0.00066   3.94432
   R22        2.30094   0.00282   0.00335   0.00000   0.00335   2.30430
   R23        3.79142   0.00124   0.01192   0.00000   0.01192   3.80334
   R24        2.86051  -0.00116  -0.00316   0.00000  -0.00317   2.85735
   R25        2.06023  -0.00275  -0.00711   0.00000  -0.00711   2.05313
   R26        2.46029   0.00102  -0.00020   0.00000  -0.00020   2.46009
   R27        1.81301   0.00106   0.00196   0.00000   0.00196   1.81497
   R28        4.33153   0.00430  -0.00734   0.00000  -0.00734   4.32419
    A1        1.96229  -0.00143  -0.01997   0.00000  -0.01997   1.94232
    A2        1.90701   0.00021  -0.00003   0.00000  -0.00003   1.90698
    A3        1.93712  -0.00211   0.00497   0.00000   0.00497   1.94209
    A4        1.89621   0.00078   0.00449   0.00000   0.00449   1.90070
    A5        1.87770   0.00201   0.01133   0.00000   0.01133   1.88903
    A6        1.88131   0.00070  -0.00003   0.00000  -0.00003   1.88128
    A7        1.98773  -0.01956  -0.04618   0.00000  -0.04618   1.94155
    A8        1.90893  -0.01157   0.01136   0.00000   0.01136   1.92029
    A9        1.88340   0.01096   0.01833   0.00000   0.01833   1.90173
   A10        1.84373   0.03811   0.05521   0.00000   0.05521   1.89894
   A11        1.91305  -0.00629  -0.00132   0.00000  -0.00132   1.91173
   A12        1.92711  -0.01218  -0.03825   0.00000  -0.03825   1.88886
   A13        1.92946  -0.01020  -0.01144   0.00000  -0.01144   1.91802
   A14        1.91845  -0.01513  -0.00271   0.00000  -0.00271   1.91574
   A15        1.97415   0.04496   0.04507   0.00000   0.04507   2.01922
   A16        1.84187   0.00604   0.00634   0.00000   0.00634   1.84821
   A17        1.77410  -0.01034   0.00067   0.00000   0.00067   1.77476
   A18        2.01504  -0.01781  -0.04024   0.00000  -0.04024   1.97480
   A19        2.07091  -0.00983  -0.01198   0.00000  -0.01198   2.05892
   A20        2.10482   0.02959   0.03669   0.00000   0.03669   2.14150
   A21        2.10636  -0.01978  -0.02409   0.00000  -0.02409   2.08228
   A22        1.98919  -0.00251  -0.00076   0.00000  -0.00076   1.98844
   A23        1.89883   0.00066   0.00447   0.00000   0.00447   1.90330
   A24        1.94928  -0.00172  -0.01103   0.00000  -0.01103   1.93824
   A25        1.89260   0.00081   0.00351   0.00000   0.00351   1.89611
   A26        1.90075   0.00047   0.00294   0.00000   0.00294   1.90370
   A27        1.88545  -0.00023  -0.00211   0.00000  -0.00211   1.88334
   A28        1.93556   0.00006   0.00251   0.00000   0.00251   1.93807
   A29        1.91745  -0.00090  -0.00001   0.00000  -0.00001   1.91744
   A30        1.84762   0.00034   0.00124   0.00000   0.00124   1.84886
   A31        1.94459   0.00050   0.01681   0.00000   0.01681   1.96140
   A32        1.91580  -0.00018  -0.00041   0.00000  -0.00041   1.91539
   A33        1.92432   0.00090   0.00358   0.00000   0.00358   1.92790
   A34        1.91259  -0.00070  -0.02179   0.00000  -0.02179   1.89080
   A35        2.03164   0.00011   0.00024   0.00000   0.00024   2.03188
   A36        1.94631  -0.00092  -0.00486   0.00000  -0.00486   1.94146
   A37        1.91505  -0.00022   0.00506   0.00000   0.00506   1.92011
   A38        1.90699   0.00046   0.00274   0.00000   0.00274   1.90973
   A39        1.86094   0.00120   0.00439   0.00000   0.00439   1.86533
   A40        1.92992  -0.00013  -0.00168   0.00000  -0.00168   1.92824
   A41        1.90384  -0.00038  -0.00567   0.00000  -0.00567   1.89817
   A42        2.11922  -0.00089  -0.00338   0.00000  -0.00338   2.11584
   A43        2.06482   0.00328   0.01002   0.00000   0.01002   2.07484
   A44        2.09858  -0.00239  -0.00655   0.00000  -0.00655   2.09204
   A45        1.99214  -0.00084  -0.00511   0.00000  -0.00511   1.98702
   A46        1.73439   0.00020  -0.01463   0.00000  -0.01463   1.71976
   A47        1.60610   0.00044   0.00325   0.00000   0.00325   1.60935
   A48        1.39537  -0.00091  -0.00610   0.00000  -0.00610   1.38927
   A49        2.51342  -0.00230   0.11025   0.00000   0.11025   2.62367
   A50        1.66010  -0.00044  -0.03117   0.00000  -0.03118   1.62892
   A51        3.12976  -0.00070  -0.02073   0.00000  -0.02073   3.10903
   A52        3.34384  -0.00159  -0.05732   0.00000  -0.05732   3.28652
    D1        1.04692   0.01365  -0.03019   0.00000  -0.03019   1.01673
    D2       -1.01118  -0.01417  -0.07772   0.00000  -0.07772  -1.08890
    D3       -3.10817   0.00070  -0.04895   0.00000  -0.04895   3.12606
    D4       -1.05980   0.01345  -0.02299   0.00000  -0.02299  -1.08280
    D5       -3.11791  -0.01437  -0.07052   0.00000  -0.07052   3.09475
    D6        1.06829   0.00051  -0.04175   0.00000  -0.04175   1.02654
    D7       -3.13210   0.01374  -0.02597   0.00000  -0.02597   3.12511
    D8        1.09298  -0.01407  -0.07351   0.00000  -0.07351   1.01947
    D9       -1.00401   0.00080  -0.04474   0.00000  -0.04474  -1.04875
   D10        2.64998  -0.00491  -0.19378   0.00000  -0.19378   2.45620
   D11        0.62358   0.00271  -0.19323   0.00000  -0.19323   0.43035
   D12       -1.65697   0.00250  -0.17330   0.00000  -0.17330  -1.83027
   D13       -1.53796  -0.00490  -0.17086   0.00000  -0.17086  -1.70883
   D14        2.71882   0.00272  -0.17032   0.00000  -0.17031   2.54851
   D15        0.43827   0.00250  -0.15039   0.00000  -0.15039   0.28788
   D16        0.53835  -0.00111  -0.18560   0.00000  -0.18560   0.35276
   D17       -1.48805   0.00651  -0.18505   0.00000  -0.18505  -1.67310
   D18        2.51458   0.00630  -0.16512   0.00000  -0.16512   2.34946
   D19       -1.32121  -0.00237   0.04331   0.00000   0.04330  -1.27791
   D20        1.77041  -0.00344   0.05972   0.00000   0.05972   1.83013
   D21        2.81575   0.00471   0.05843   0.00000   0.05843   2.87418
   D22       -0.37582   0.00364   0.07485   0.00000   0.07485  -0.30097
   D23        0.74879  -0.00340   0.04943   0.00000   0.04943   0.79821
   D24       -2.44278  -0.00448   0.06584   0.00000   0.06584  -2.37694
   D25        1.65388   0.00121  -0.02399   0.00000  -0.02399   1.62989
   D26       -2.08584  -0.00101   0.08989   0.00000   0.08989  -1.99595
   D27       -2.56053   0.00394  -0.01545   0.00000  -0.01545  -2.57598
   D28       -0.01706   0.00173   0.09842   0.00000   0.09842   0.08136
   D29       -0.57722  -0.00289  -0.02452   0.00000  -0.02452  -0.60174
   D30        1.96624  -0.00511   0.08935   0.00000   0.08935   2.05560
   D31       -0.09757   0.00011   0.01020   0.00000   0.01020  -0.08738
   D32        3.09404  -0.00028  -0.00744   0.00000  -0.00744   3.08660
   D33        0.99251   0.00045  -0.00784   0.00000  -0.00784   0.98467
   D34       -1.06533  -0.00033  -0.01350   0.00000  -0.01350  -1.07884
   D35        3.13131  -0.00001  -0.01131   0.00000  -0.01131   3.12000
   D36       -1.10497   0.00039  -0.00841   0.00000  -0.00841  -1.11339
   D37        3.12037  -0.00038  -0.01408   0.00000  -0.01408   3.10629
   D38        1.03382  -0.00007  -0.01188   0.00000  -0.01188   1.02194
   D39        3.10569   0.00035  -0.00918   0.00000  -0.00918   3.09651
   D40        1.04784  -0.00043  -0.01484   0.00000  -0.01484   1.03300
   D41       -1.03871  -0.00012  -0.01265   0.00000  -0.01265  -1.05135
   D42        0.47999   0.00010   0.01989   0.00000   0.01989   0.49988
   D43        2.57011   0.00006   0.02601   0.00000   0.02601   2.59613
   D44       -1.64559   0.00024   0.02088   0.00000   0.02088  -1.62471
   D45        2.50483  -0.00012   0.02114   0.00000   0.02114   2.52597
   D46       -1.68823  -0.00016   0.02727   0.00000   0.02727  -1.66096
   D47        0.37925   0.00002   0.02214   0.00000   0.02214   0.40139
   D48       -1.66974  -0.00053  -0.00386   0.00000  -0.00386  -1.67360
   D49        0.42038  -0.00057   0.00227   0.00000   0.00227   0.42265
   D50        2.48786  -0.00039  -0.00287   0.00000  -0.00287   2.48500
   D51        0.88076  -0.00059  -0.08354   0.00000  -0.08354   0.79722
   D52       -2.46308   0.00100  -0.02621   0.00000  -0.02622  -2.48930
   D53       -0.98232  -0.00034  -0.14042   0.00000  -0.14042  -1.12274
   D54        3.01458  -0.00076  -0.06924   0.00000  -0.06924   2.94534
   D55       -0.32926   0.00082  -0.01192   0.00000  -0.01192  -0.34118
   D56        1.15150  -0.00051  -0.12613   0.00000  -0.12612   1.02538
   D57       -1.15807  -0.00087  -0.08135   0.00000  -0.08135  -1.23942
   D58        1.78127   0.00072  -0.02402   0.00000  -0.02402   1.75725
   D59       -3.02115  -0.00062  -0.13823   0.00000  -0.13823   3.12381
   D60        0.06590   0.00018  -0.03376   0.00000  -0.03376   0.03214
   D61       -3.11141   0.00001  -0.03077   0.00000  -0.03077   3.14100
   D62        0.15411  -0.00087   0.02416   0.00000   0.02416   0.17827
   D63       -2.35935   0.00131  -0.09692   0.00000  -0.09691  -2.45627
   D64        1.77084  -0.00013   0.02118   0.00000   0.02118   1.79202
   D65       -1.33435  -0.00007   0.01782   0.00000   0.01782  -1.31653
   D66       -0.33939   0.00039   0.02152   0.00000   0.02151  -0.31787
   D67        2.83861   0.00045   0.01816   0.00000   0.01816   2.85677
   D68       -2.42387   0.00007   0.02409   0.00000   0.02409  -2.39978
   D69        0.75413   0.00013   0.02073   0.00000   0.02073   0.77486
   D70        3.09437   0.00027   0.00278   0.00000   0.00278   3.09715
   D71       -0.08251   0.00012   0.00579   0.00000   0.00579  -0.07671
         Item               Value     Threshold  Converged?
 Maximum Force            0.044955     0.000450     NO 
 RMS     Force            0.007665     0.000300     NO 
 Maximum Displacement     0.530433     0.001800     NO 
 RMS     Displacement     0.156801     0.001200     NO 
 Predicted change in Energy=-2.581558D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 22:35:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.926274    2.011253    0.774268
      2          6           0       -2.749908    0.510631    0.546181
      3          1           0       -2.025087    2.557754    0.515245
      4          1           0       -3.157391    2.189675    1.818925
      5          1           0       -3.744229    2.405693    0.182016
      6          7           0       -1.624067   -0.020359    1.334177
      7          1           0       -1.862452   -0.929969    1.704870
      8          1           0       -1.459777    0.570932    2.136456
      9          6           0       -2.490826    0.235051   -0.924898
     10          1           0       -3.665811    0.000079    0.831410
     11          8           0       -3.498286    0.349174   -1.759652
     12          1           0       -4.338716    0.529006   -1.333053
     13          8           0       -1.395385   -0.048819   -1.353839
     14          1           0        3.096917    0.072109    1.798466
     15          6           0        3.401185    0.977662    1.282798
     16          7           0        1.072246    1.381349    0.548461
     17          1           0        3.372716    1.808406    1.979542
     18          1           0        1.036536    1.697581    1.506840
     19          8           0        1.645654   -0.677939   -0.975051
     20          6           0        2.471494    1.279151    0.107898
     21          1           0        4.425481    0.858280    0.948043
     22          6           0        2.532733    0.155520   -0.902041
     23          1           0        0.594022    2.086981    0.005497
     24          8           0        3.564601    0.046013   -1.688173
     25          1           0        2.786305    2.200225   -0.374728
     26          1           0        4.199645    0.760780   -1.597235
     27         29           0        0.086368   -0.437899    0.274641
     28         17           0       -0.098903   -2.680808    0.688370
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528068   0.000000
     3  H    1.085309   2.171873   0.000000
     4  H    1.084692   2.145951   1.765553   0.000000
     5  H    1.084157   2.170841   1.757730   1.752288   0.000000
     6  N    2.477233   1.473229   2.734618   2.733187   3.421738
     7  H    3.263208   2.050724   3.688614   3.379654   4.121506
     8  H    2.465906   2.048670   2.625902   2.367076   3.522060
     9  C    2.496332   1.518928   2.772341   3.434156   2.740066
    10  H    2.143595   1.086692   3.055100   2.455200   2.492958
    11  O    3.083903   2.429610   3.496183   4.038548   2.838984
    12  H    2.938172   2.460929   3.589555   3.753441   2.484110
    13  O    3.334120   2.399540   3.268673   4.264030   3.728344
    14  H    6.409999   5.995488   5.836095   6.603095   7.406740
    15  C    6.431457   6.212621   5.703530   6.691138   7.369391
    16  N    4.054125   3.920078   3.313383   4.489688   4.937813
    17  H    6.416471   6.420690   5.642869   6.543199   7.364697
    18  H    4.042142   4.082753   3.331170   4.234215   5.011217
    19  O    5.585195   4.800814   5.115177   6.252900   6.316521
    20  C    5.487797   5.295824   4.692547   5.953235   6.317421
    21  H    7.443644   7.195037   6.684710   7.747967   8.350176
    22  C    6.004541   5.489057   5.343515   6.627138   6.755643
    23  H    3.604056   3.736185   2.709465   4.167992   4.353522
    24  O    7.215070   6.714255   6.512181   7.879099   7.904726
    25  H    5.830048   5.861096   4.906054   6.335593   6.557442
    26  H    7.613568   7.276887   6.814614   8.236374   8.305215
    27  Cu   3.914586   3.002983   3.672883   4.450947   4.771590
    28  Cl   5.478762   4.151304   5.584146   5.861238   6.278319
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010758   0.000000
     8  H    1.010083   1.612798   0.000000
     9  C    2.433090   2.944114   3.247733   0.000000
    10  H    2.102834   2.209079   2.625948   2.126129   0.000000
    11  O    3.636073   4.039192   4.402767   1.313321   2.619835
    12  H    3.845157   4.182041   4.508607   1.915123   2.327545
    13  O    2.697876   3.217184   3.545476   1.210191   3.151593
    14  H    4.744661   5.060460   4.596360   6.218210   6.831901
    15  C    5.123656   5.614541   4.952082   6.335707   7.148556
    16  N    3.138828   3.910489   3.096715   4.022471   4.943395
    17  H    5.359918   5.914484   4.990887   6.729959   7.357249
    18  H    3.171741   3.917572   2.810220   4.527100   5.044778
    19  O    4.056603   4.421799   4.569996   4.236335   5.651078
    20  C    4.468345   5.119923   4.480125   5.175078   6.310785
    21  H    6.125206   6.580936   6.010920   7.192470   8.137513
    22  C    4.723409   5.224167   5.034399   5.024240   6.438242
    23  H    3.335595   4.245482   3.325279   3.716391   4.814921
    24  O    6.005105   6.474425   6.336221   6.106268   7.656975
    25  H    5.225202   5.977774   5.195176   5.657977   6.922804
    26  H    6.566504   7.107147   6.782739   6.744689   8.266945
    27  Cu   2.054884   2.466898   2.621957   2.921247   3.818464
    28  Cl   3.133877   2.684923   3.810872   4.101971   4.464353
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959504   0.000000
    13  O    2.178365   2.999585   0.000000
    14  H    7.498911   8.081077   5.489301   0.000000
    15  C    7.566650   8.182300   5.568896   1.085596   0.000000
    16  N    5.223268   5.791813   3.428313   2.715863   2.475110
    17  H    7.957487   8.489778   6.107005   1.767365   1.084619
    18  H    5.749155   6.190630   4.140971   2.640525   2.481943
    19  O    5.303837   6.115355   3.128449   3.218871   3.304662
    20  C    6.323833   7.001287   4.341997   2.169360   1.528271
    21  H    8.389093   9.062172   6.324870   1.762489   1.084203
    22  C    6.094767   6.895076   3.959292   2.760072   2.490713
    23  H    4.783587   5.343305   3.219810   3.679528   3.277537
    24  O    7.069751   7.926021   4.972146   3.517963   3.117908
    25  H    6.696304   7.380873   4.848030   3.057471   2.149449
    26  H    7.710638   8.545590   5.658538   3.636077   2.996526
    27  Cu   4.196138   4.806345   2.235827   3.412558   3.742753
    28  Cl   5.170049   5.689031   3.574752   4.361666   5.097878
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.742724   0.000000
    18  H    1.009836   2.386098   0.000000
    19  O    2.624987   4.230163   3.489113   0.000000
    20  C    1.470522   2.143680   2.047249   2.384322   0.000000
    21  H    3.417229   1.753581   3.535764   3.712910   2.168188
    22  C    2.395754   3.426533   3.227889   1.219382   1.512043
    23  H    1.010656   3.419883   1.612911   3.116439   2.046455
    24  O    3.605203   4.073695   4.396237   2.171406   2.437495
    25  H    2.112069   2.457639   2.618137   3.153618   1.086468
    26  H    3.843142   3.817678   4.529695   2.996647   2.482477
    27  Cu   2.087245   4.330433   2.642235   2.012641   2.943618
    28  Cl   4.229927   5.819992   4.596673   3.133996   4.756591
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.738463   0.000000
    23  H    4.132575   2.883188   0.000000
    24  O    2.889728   1.301824   3.982262   0.000000
    25  H    2.497487   2.126777   2.227891   2.640362   0.000000
    26  H    2.557136   1.904791   4.162701   0.960439   2.358825
    27  Cu   4.578368   2.778745   2.589434   4.023048   3.830279
    28  Cl   5.750011   4.183260   4.866032   5.148278   5.768803
                   26         27         28
    26  H    0.000000
    27  Cu   4.675446   0.000000
    28  Cl   5.962049   2.288261   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.971754   -1.953261   -0.805183
      2          6           0       -2.764639   -0.464740   -0.528772
      3          1           0       -2.079659   -2.525333   -0.571103
      4          1           0       -3.213361   -2.092317   -1.853442
      5          1           0       -3.793219   -2.351381   -0.220296
      6          7           0       -1.634016    0.070419   -1.307041
      7          1           0       -1.857129    0.996290   -1.645592
      8          1           0       -1.486708   -0.496883   -2.129680
      9          6           0       -2.490298   -0.243335    0.948678
     10          1           0       -3.672326    0.072566   -0.790126
     11          8           0       -3.494125   -0.365772    1.786624
     12          1           0       -4.340764   -0.515085    1.360530
     13          8           0       -1.386659    0.004952    1.378674
     14          1           0        3.081023   -0.097415   -1.809079
     15          6           0        3.371064   -1.025327   -1.325990
     16          7           0        1.039717   -1.408326   -0.588222
     17          1           0        3.321701   -1.831708   -2.049669
     18          1           0        0.991374   -1.691725   -1.556269
     19          8           0        1.663434    0.587669    0.998453
     20          6           0        2.443637   -1.347813   -0.154883
     21          1           0        4.399732   -0.936900   -0.995052
     22          6           0        2.533588   -0.259821    0.891279
     23          1           0        0.551513   -2.122308   -0.065429
     24          8           0        3.572684   -0.196439    1.672950
     25          1           0        2.743692   -2.290338    0.294591
     26          1           0        4.193048   -0.919875    1.553660
     27         29           0        0.091355    0.419439   -0.246934
     28         17           0       -0.052962    2.678032   -0.584677
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7400874      0.3404360      0.3087999
 Leave Link  202 at Wed Jul 21 22:35:18 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.5025147682 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2185
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.41%
 GePol: Cavity surface area                          =    294.060 Ang**2
 GePol: Cavity volume                                =    305.725 Ang**3
 Leave Link  301 at Wed Jul 21 22:35:18 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.46D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 22:35:18 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 22:35:18 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000010    0.000004   -0.000008 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999713    0.021539   -0.005417    0.009028 Ang=   2.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 9.83D-04
 Max alpha theta=  4.540 degrees.
 Max  beta theta=  8.227 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Wed Jul 21 22:35:21 2021, MaxMem=  4294967296 cpu:        32.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14322675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    162.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   1836    496.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2185.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.54D-11 for   1537   1509.
 E= -2747.58506044642    
 DIIS: error= 8.60D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58506044642     IErMin= 1 ErrMin= 8.60D-06
 ErrMax= 8.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 9.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   102.362 Goal=   None    Shift=    0.000
 Gap=   102.121 Goal=   None    Shift=    0.000
 RMSDP=7.22D-06 MaxDP=1.07D-03              OVMax= 6.26D-06

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  1.00D+00
 E= -2747.58506044787     Delta-E=       -0.000000001452 Rises=F Damp=F
 DIIS: error= 2.43D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58506044787     IErMin= 2 ErrMin= 2.43D-07
 ErrMax= 2.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-10 BMatP= 9.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-02 0.995D+00
 Coeff:      0.514D-02 0.995D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.91D-07 MaxDP=7.97D-05 DE=-1.45D-09 OVMax= 3.36D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.10D+00
 E= -2747.58506044785     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 3.32D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58506044787     IErMin= 2 ErrMin= 2.43D-07
 ErrMax= 3.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-10 BMatP= 4.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-02 0.537D+00 0.464D+00
 Coeff:     -0.153D-02 0.537D+00 0.464D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=3.66D-05 DE= 1.82D-11 OVMax= 2.14D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  1.00D+00  1.08D+00  4.22D-01
 E= -2747.58506044800     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 4.21D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 4 ErrMin= 4.21D-08
 ErrMax= 4.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-12 BMatP= 4.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-03 0.127D+00 0.140D+00 0.734D+00
 Coeff:     -0.608D-03 0.127D+00 0.140D+00 0.734D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=6.25D-06 DE=-1.50D-10 OVMax= 8.77D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.47D-08    CP:  1.00D+00  1.08D+00  4.28D-01  1.11D+00
 E= -2747.58506044791     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 5 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 8.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-04-0.605D-01-0.373D-01 0.357D+00 0.741D+00
 Coeff:      0.611D-04-0.605D-01-0.373D-01 0.357D+00 0.741D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=7.90D-06 DE= 8.64D-11 OVMax= 1.03D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-08    CP:  1.00D+00  1.08D+00  4.28D-01  1.31D+00  1.28D+00
 E= -2747.58506044796     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 3.12D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 6 ErrMin= 3.12D-08
 ErrMax= 3.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-12 BMatP= 3.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D-04-0.274D-01-0.255D-01-0.318D-01 0.133D+00 0.951D+00
 Coeff:      0.975D-04-0.274D-01-0.255D-01-0.318D-01 0.133D+00 0.951D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.05D-08 MaxDP=4.71D-06 DE=-4.09D-11 OVMax= 1.11D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.97D-09    CP:  1.00D+00  1.08D+00  4.30D-01  1.38D+00  1.87D+00
                    CP:  1.41D+00
 E= -2747.58506044788     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 7 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-04 0.941D-01 0.539D-01-0.614D+00-0.121D+01 0.338D+00
 Coeff-Com:  0.234D+01
 Coeff:     -0.509D-04 0.941D-01 0.539D-01-0.614D+00-0.121D+01 0.338D+00
 Coeff:      0.234D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=2.02D-05 DE= 7.19D-11 OVMax= 4.06D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.27D-08    CP:  1.00D+00  1.07D+00  4.23D-01  1.70D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58506044793     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.74D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 8 ErrMin= 1.74D-08
 ErrMax= 1.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.939D-01 0.623D-01-0.430D+00-0.974D+00-0.534D+00
 Coeff-Com:  0.188D+01 0.906D+00
 Coeff:     -0.120D-03 0.939D-01 0.623D-01-0.430D+00-0.974D+00-0.534D+00
 Coeff:      0.188D+01 0.906D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=8.36D-08 MaxDP=1.28D-05 DE=-4.82D-11 OVMax= 3.22D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.07D+00  4.30D-01  1.87D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.58506044798     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 8.55D-09 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 4 EnMin= -2747.58506044800     IErMin= 9 ErrMin= 8.55D-09
 ErrMax= 8.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 9.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04-0.119D-01-0.276D-02 0.140D+00 0.262D+00-0.512D+00
 Coeff-Com: -0.343D+00 0.279D+00 0.119D+01
 Coeff:     -0.175D-04-0.119D-01-0.276D-02 0.140D+00 0.262D+00-0.512D+00
 Coeff:     -0.343D+00 0.279D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=5.83D-08 MaxDP=8.87D-06 DE=-4.55D-11 OVMax= 2.21D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  1.00D+00  1.06D+00  4.26D-01  2.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00
 E= -2747.58506044798     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 4.06D-09 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 4 EnMin= -2747.58506044800     IErMin=10 ErrMin= 4.06D-09
 ErrMax= 4.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-14 BMatP= 1.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-04-0.178D-01-0.993D-02 0.994D-01 0.231D+00-0.763D-01
 Coeff-Com: -0.323D+00-0.151D+00 0.331D+00 0.916D+00
 Coeff:      0.149D-04-0.178D-01-0.993D-02 0.994D-01 0.231D+00-0.763D-01
 Coeff:     -0.323D+00-0.151D+00 0.331D+00 0.916D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=9.42D-09 MaxDP=1.02D-06 DE= 1.82D-12 OVMax= 4.05D-07

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.21D-09    CP:  1.00D+00  1.06D+00  4.27D-01  2.01D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00  1.21D+00
 E= -2747.58506044800     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 2.75D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 4 EnMin= -2747.58506044800     IErMin=11 ErrMin= 2.75D-09
 ErrMax= 2.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 4.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-05-0.414D-02-0.298D-02 0.477D-02 0.323D-01 0.606D-01
 Coeff-Com: -0.100D-01-0.143D+00-0.111D+00 0.293D+00 0.881D+00
 Coeff:      0.984D-05-0.414D-02-0.298D-02 0.477D-02 0.323D-01 0.606D-01
 Coeff:     -0.100D-01-0.143D+00-0.111D+00 0.293D+00 0.881D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.46D-09 MaxDP=4.96D-07 DE=-2.09D-11 OVMax= 8.62D-08

 Error on total polarization charges =  0.01450
 SCF Done:  E(UBHandHLYP) =  -2747.58506045     A.U. after   11 cycles
            NFock= 11  Conv=0.35D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142134963D+03 PE=-9.652150469713D+03 EE= 2.592920759533D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Wed Jul 21 22:37:01 2021, MaxMem=  4294967296 cpu:      1572.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13706998D+03


 **** Warning!!: The largest beta MO coefficient is  0.13662415D+03

 Leave Link  801 at Wed Jul 21 22:37:01 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 22:37:03 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 22:37:03 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 22:41:32 2021, MaxMem=  4294967296 cpu:      4290.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.19D+00 5.16D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-03 6.91D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-05 7.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-07 4.72D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-09 4.73D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.30D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-15 3.10D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.96D-15 3.97D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.18 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 22:59:38 2021, MaxMem=  4294967296 cpu:     17344.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Wed Jul 21 22:59:47 2021, MaxMem=  4294967296 cpu:       142.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 22:59:47 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 23:03:25 2021, MaxMem=  4294967296 cpu:      3484.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.54134509D-01-6.56993466D+00-2.60919815D+00
 Polarizability= 1.71818537D+02-2.46347861D+00 1.54203291D+02
                 3.95623551D+00 2.28351386D+00 1.39530873D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000043791    0.000211459    0.000025340
      2        6          -0.000283267   -0.000037426    0.000040851
      3        1           0.000172174    0.000213655   -0.000007406
      4        1          -0.000032070    0.000049606    0.000134201
      5        1          -0.000066756   -0.000209913   -0.000029062
      6        7           0.000050854   -0.000269992   -0.000324959
      7        1           0.000012341    0.000013984    0.000068996
      8        1          -0.000080355   -0.000094765   -0.000065767
      9        6          -0.000066816   -0.000093516   -0.000010471
     10        1           0.000046068   -0.000162150    0.000038941
     11        8           0.000033270    0.000005790   -0.000065305
     12        1           0.000047166    0.000204955    0.000035323
     13        8           0.000156523   -0.000001025    0.000203040
     14        1           0.000209076    0.000097637    0.000198836
     15        6           0.000014894   -0.000142145   -0.000166576
     16        7          -0.000347591   -0.000356485   -0.000160173
     17        1           0.000012030    0.000003142    0.000021130
     18        1           0.000089801    0.000027057    0.000043269
     19        8          -0.000005297   -0.000003191   -0.000030499
     20        6           0.000100472    0.000263348   -0.000108394
     21        1           0.000021067    0.000034556    0.000085715
     22        6           0.000068999    0.000296238   -0.000168856
     23        1           0.000229395    0.000194674   -0.000033227
     24        8           0.000036674   -0.000008962    0.000178368
     25        1          -0.000133889   -0.000286799    0.000052471
     26        1          -0.000006202    0.000023212   -0.000098038
     27       29          -0.000234145   -0.000110247    0.000119216
     28       17          -0.000000626    0.000137304    0.000023038
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000356485 RMS     0.000139264
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 23:03:26 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000431425 RMS     0.000132139
 Search for a local minimum.
 Step number  14 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13214D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00174   0.00177   0.00221   0.00261   0.00289
     Eigenvalues ---    0.00406   0.00482   0.01048   0.01250   0.01476
     Eigenvalues ---    0.01565   0.02029   0.02248   0.02906   0.03333
     Eigenvalues ---    0.03689   0.03857   0.04318   0.04506   0.04509
     Eigenvalues ---    0.04606   0.04738   0.04821   0.04886   0.04936
     Eigenvalues ---    0.05020   0.05292   0.05562   0.05806   0.05947
     Eigenvalues ---    0.06158   0.06970   0.07421   0.08484   0.09226
     Eigenvalues ---    0.09446   0.12147   0.12818   0.13138   0.13422
     Eigenvalues ---    0.14044   0.14676   0.15418   0.16582   0.16895
     Eigenvalues ---    0.17285   0.17331   0.17874   0.20187   0.20842
     Eigenvalues ---    0.24511   0.24700   0.26201   0.28981   0.30344
     Eigenvalues ---    0.30966   0.33769   0.34019   0.36112   0.36172
     Eigenvalues ---    0.36230   0.36354   0.36414   0.36456   0.36509
     Eigenvalues ---    0.37055   0.37067   0.47391   0.47545   0.47622
     Eigenvalues ---    0.47865   0.50032   0.51581   0.55691   0.55907
     Eigenvalues ---    0.81366   0.83117   0.92003
 Eigenvalue     1 is  -1.74D-03 should be greater than     0.000000 Eigenvector:
                          D12       D18       D11       D10       D15
   1                   -0.32285  -0.29546  -0.28875  -0.28299  -0.27609
                          D17       D16       D14       D13       D59
   1                   -0.26136  -0.25561  -0.24199  -0.23623  -0.18977
 RFO step:  Lambda=-1.77125644D-03 EMin=-1.73689735D-03
 I=     1 Eig=   -1.74D-03 Dot1=  1.46D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.46D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.76D-05.
 Quintic linear search produced a step of  0.00690.
 Iteration  1 RMS(Cart)=  0.16084688 RMS(Int)=  0.00766366
 Iteration  2 RMS(Cart)=  0.01274565 RMS(Int)=  0.00070860
 Iteration  3 RMS(Cart)=  0.00005916 RMS(Int)=  0.00070765
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00070765
 ITry= 1 IFail=0 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88763   0.00030   0.00000   0.00063   0.00063   2.88826
    R2        2.05094   0.00026   0.00000  -0.00329  -0.00329   2.04764
    R3        2.04977   0.00014   0.00000  -0.00041  -0.00041   2.04936
    R4        2.04876   0.00000   0.00000   0.00022   0.00022   2.04898
    R5        2.78400  -0.00008   0.00000   0.00234   0.00234   2.78634
    R6        2.87036  -0.00015   0.00000   0.00379   0.00379   2.87415
    R7        2.05355   0.00005   0.00000   0.00031   0.00031   2.05386
    R8        1.91006   0.00000   0.00000  -0.00104  -0.00104   1.90901
    R9        1.90878  -0.00011   0.00000   0.00017   0.00017   1.90895
   R10        3.88317   0.00003   0.00000   0.01389   0.01389   3.89705
   R11        2.48182  -0.00003   0.00000   0.00058   0.00058   2.48239
   R12        2.28693   0.00007   0.00000  -0.00002  -0.00002   2.28691
   R13        1.81320   0.00001   0.00000   0.00015   0.00015   1.81335
   R14        2.05148  -0.00005   0.00000  -0.00010  -0.00010   2.05138
   R15        2.04963   0.00002   0.00000  -0.00016  -0.00016   2.04947
   R16        2.88801   0.00026   0.00000  -0.00034  -0.00034   2.88768
   R17        2.04885  -0.00001   0.00000   0.00029   0.00029   2.04913
   R18        1.90831   0.00004   0.00000  -0.00024  -0.00024   1.90808
   R19        2.77888   0.00014   0.00000   0.00341   0.00384   2.78273
   R20        1.90986   0.00005   0.00000  -0.00204  -0.00204   1.90783
   R21        3.94432   0.00008   0.00000   0.00181   0.00106   3.94538
   R22        2.30430   0.00015   0.00000  -0.00031   0.00016   2.30446
   R23        3.80334   0.00015   0.00000  -0.00221  -0.00276   3.80058
   R24        2.85735  -0.00013   0.00000   0.00050   0.00147   2.85882
   R25        2.05313  -0.00031   0.00000   0.00059   0.00059   2.05372
   R26        2.46009  -0.00003   0.00000   0.00074   0.00074   2.46083
   R27        1.81497  -0.00001   0.00000  -0.00042  -0.00042   1.81455
   R28        4.32419  -0.00013   0.00000  -0.00838  -0.00838   4.31581
    A1        1.94232   0.00021   0.00000   0.00601   0.00599   1.94832
    A2        1.90698   0.00008   0.00000  -0.00661  -0.00660   1.90038
    A3        1.94209  -0.00036   0.00000   0.00641   0.00640   1.94849
    A4        1.90070  -0.00009   0.00000  -0.00294  -0.00293   1.89777
    A5        1.88903   0.00008   0.00000  -0.00255  -0.00259   1.88644
    A6        1.88128   0.00008   0.00000  -0.00064  -0.00063   1.88065
    A7        1.94155   0.00022   0.00000   0.00531   0.00511   1.94666
    A8        1.92029   0.00004   0.00000   0.01535   0.01524   1.93553
    A9        1.90173  -0.00009   0.00000  -0.01172  -0.01166   1.89007
   A10        1.89894  -0.00037   0.00000   0.00836   0.00819   1.90713
   A11        1.91173   0.00005   0.00000  -0.00786  -0.00783   1.90389
   A12        1.88886   0.00016   0.00000  -0.00993  -0.00985   1.87901
   A13        1.91802   0.00019   0.00000  -0.00373  -0.00368   1.91434
   A14        1.91574  -0.00010   0.00000   0.00552   0.00540   1.92114
   A15        2.01922  -0.00016   0.00000   0.01089   0.01081   2.03002
   A16        1.84821  -0.00005   0.00000   0.00199   0.00201   1.85022
   A17        1.77476  -0.00002   0.00000  -0.02209  -0.02206   1.75271
   A18        1.97480   0.00017   0.00000   0.00426   0.00412   1.97892
   A19        2.05892   0.00016   0.00000  -0.00279  -0.00282   2.05610
   A20        2.14150  -0.00036   0.00000   0.00586   0.00583   2.14734
   A21        2.08228   0.00020   0.00000  -0.00266  -0.00269   2.07959
   A22        1.98844  -0.00009   0.00000   0.00402   0.00402   1.99246
   A23        1.90330  -0.00017   0.00000  -0.00096  -0.00096   1.90234
   A24        1.93824   0.00043   0.00000   0.00157   0.00157   1.93981
   A25        1.89611  -0.00018   0.00000  -0.00007  -0.00007   1.89604
   A26        1.90370  -0.00009   0.00000  -0.00015  -0.00015   1.90355
   A27        1.88334  -0.00006   0.00000  -0.00075  -0.00075   1.88259
   A28        1.93807   0.00005   0.00000   0.00027   0.00027   1.93834
   A29        1.91744  -0.00010   0.00000  -0.00149  -0.00133   1.91611
   A30        1.84886   0.00003   0.00000   0.00529   0.00514   1.85400
   A31        1.96140   0.00002   0.00000   0.01306   0.01364   1.97504
   A32        1.91539  -0.00022   0.00000  -0.00969  -0.00927   1.90612
   A33        1.92790   0.00019   0.00000   0.00072  -0.00041   1.92749
   A34        1.89080   0.00007   0.00000  -0.00840  -0.00838   1.88242
   A35        2.03188   0.00015   0.00000   0.00248   0.00111   2.03299
   A36        1.94146   0.00015   0.00000   0.00190   0.00175   1.94321
   A37        1.92011   0.00010   0.00000   0.00141   0.00092   1.92103
   A38        1.90973  -0.00012   0.00000   0.00013   0.00026   1.90998
   A39        1.86533  -0.00012   0.00000   0.00161   0.00217   1.86750
   A40        1.92824   0.00000   0.00000  -0.00312  -0.00327   1.92497
   A41        1.89817  -0.00002   0.00000  -0.00197  -0.00189   1.89628
   A42        2.11584  -0.00004   0.00000   0.00006   0.00045   2.11629
   A43        2.07484   0.00000   0.00000  -0.00268  -0.00288   2.07196
   A44        2.09204   0.00004   0.00000   0.00266   0.00246   2.09450
   A45        1.98702   0.00011   0.00000   0.00417   0.00417   1.99119
   A46        1.71976   0.00031   0.00000   0.03055   0.02828   1.74804
   A47        1.60935  -0.00024   0.00000  -0.03356  -0.03679   1.57257
   A48        1.38927  -0.00018   0.00000  -0.00011   0.00144   1.39072
   A49        2.62367   0.00001   0.00000   0.09328   0.09269   2.71636
   A50        1.62892   0.00015   0.00000  -0.02386  -0.01784   1.61107
   A51        3.10903   0.00013   0.00000   0.03045   0.02973   3.13876
   A52        3.28652   0.00006   0.00000  -0.04120  -0.04113   3.24539
    D1        1.01673  -0.00011   0.00000  -0.03260  -0.03259   0.98415
    D2       -1.08890   0.00019   0.00000  -0.05683  -0.05688  -1.14579
    D3        3.12606   0.00002   0.00000  -0.04674  -0.04674   3.07932
    D4       -1.08280  -0.00019   0.00000  -0.02841  -0.02838  -1.11118
    D5        3.09475   0.00011   0.00000  -0.05264  -0.05268   3.04208
    D6        1.02654  -0.00005   0.00000  -0.04255  -0.04254   0.98400
    D7        3.12511  -0.00011   0.00000  -0.02734  -0.02730   3.09781
    D8        1.01947   0.00019   0.00000  -0.05157  -0.05159   0.96788
    D9       -1.04875   0.00002   0.00000  -0.04148  -0.04145  -1.09020
   D10        2.45620  -0.00002   0.00000  -0.16980  -0.16980   2.28640
   D11        0.43035  -0.00001   0.00000  -0.17325  -0.17322   0.25713
   D12       -1.83027  -0.00002   0.00000  -0.19371  -0.19374  -2.02401
   D13       -1.70883  -0.00009   0.00000  -0.14174  -0.14173  -1.85056
   D14        2.54851  -0.00008   0.00000  -0.14519  -0.14515   2.40335
   D15        0.28788  -0.00008   0.00000  -0.16565  -0.16567   0.12221
   D16        0.35276  -0.00008   0.00000  -0.15337  -0.15337   0.19939
   D17       -1.67310  -0.00007   0.00000  -0.15682  -0.15679  -1.82989
   D18        2.34946  -0.00008   0.00000  -0.17728  -0.17731   2.17216
   D19       -1.27791   0.00020   0.00000   0.04977   0.04982  -1.22808
   D20        1.83013   0.00009   0.00000   0.06412   0.06419   1.89432
   D21        2.87418   0.00015   0.00000   0.02815   0.02808   2.90226
   D22       -0.30097   0.00004   0.00000   0.04250   0.04245  -0.25853
   D23        0.79821   0.00021   0.00000   0.03851   0.03850   0.83671
   D24       -2.37694   0.00010   0.00000   0.05286   0.05287  -2.32408
   D25        1.62989  -0.00023   0.00000  -0.04391  -0.04295   1.58694
   D26       -1.99595  -0.00020   0.00000   0.05444   0.05355  -1.94240
   D27       -2.57598  -0.00010   0.00000  -0.05766  -0.05675  -2.63273
   D28        0.08136  -0.00007   0.00000   0.04069   0.03975   0.12111
   D29       -0.60174  -0.00009   0.00000  -0.06583  -0.06492  -0.66666
   D30        2.05560  -0.00007   0.00000   0.03252   0.03158   2.08718
   D31       -0.08738   0.00011   0.00000   0.00736   0.00734  -0.08004
   D32        3.08660   0.00023   0.00000  -0.00665  -0.00663   3.07998
   D33        0.98467  -0.00004   0.00000  -0.00244  -0.00227   0.98240
   D34       -1.07884  -0.00005   0.00000  -0.00651  -0.00666  -1.08549
   D35        3.12000  -0.00002   0.00000  -0.00503  -0.00506   3.11494
   D36       -1.11339  -0.00004   0.00000  -0.00213  -0.00196  -1.11535
   D37        3.10629  -0.00005   0.00000  -0.00620  -0.00635   3.09994
   D38        1.02194  -0.00002   0.00000  -0.00472  -0.00475   1.01719
   D39        3.09651   0.00006   0.00000  -0.00128  -0.00111   3.09540
   D40        1.03300   0.00005   0.00000  -0.00535  -0.00550   1.02750
   D41       -1.05135   0.00008   0.00000  -0.00387  -0.00390  -1.05525
   D42        0.49988  -0.00004   0.00000   0.00024   0.00011   0.49999
   D43        2.59613   0.00010   0.00000   0.00405   0.00361   2.59974
   D44       -1.62471   0.00001   0.00000   0.00092   0.00084  -1.62386
   D45        2.52597  -0.00019   0.00000   0.00018   0.00023   2.52620
   D46       -1.66096  -0.00005   0.00000   0.00399   0.00373  -1.65723
   D47        0.40139  -0.00014   0.00000   0.00087   0.00096   0.40235
   D48       -1.67360  -0.00012   0.00000  -0.01586  -0.01608  -1.68968
   D49        0.42265   0.00002   0.00000  -0.01204  -0.01257   0.41007
   D50        2.48500  -0.00007   0.00000  -0.01517  -0.01535   2.46965
   D51        0.79722   0.00006   0.00000  -0.04475  -0.04413   0.75309
   D52       -2.48930   0.00000   0.00000  -0.00355  -0.00300  -2.49229
   D53       -1.12274  -0.00001   0.00000  -0.10510  -0.10638  -1.22912
   D54        2.94534   0.00008   0.00000  -0.03683  -0.03632   2.90902
   D55       -0.34118   0.00002   0.00000   0.00437   0.00481  -0.33636
   D56        1.02538   0.00001   0.00000  -0.09718  -0.09857   0.92681
   D57       -1.23942  -0.00003   0.00000  -0.05351  -0.05303  -1.29245
   D58        1.75725  -0.00009   0.00000  -0.01231  -0.01190   1.74535
   D59        3.12381  -0.00010   0.00000  -0.11386  -0.11528   3.00853
   D60        0.03214   0.00009   0.00000  -0.01706  -0.01676   0.01537
   D61        3.14100   0.00008   0.00000  -0.01570  -0.01558   3.12542
   D62        0.17827  -0.00007   0.00000   0.00699   0.00665   0.18492
   D63       -2.45627  -0.00007   0.00000  -0.09640  -0.09599  -2.55226
   D64        1.79202   0.00015   0.00000   0.02361   0.02345   1.81547
   D65       -1.31653   0.00016   0.00000   0.02234   0.02235  -1.29417
   D66       -0.31787  -0.00002   0.00000   0.01954   0.01948  -0.29840
   D67        2.85677  -0.00001   0.00000   0.01828   0.01838   2.87515
   D68       -2.39978   0.00006   0.00000   0.02341   0.02316  -2.37663
   D69        0.77486   0.00007   0.00000   0.02214   0.02206   0.79692
   D70        3.09715  -0.00005   0.00000   0.00465   0.00473   3.10188
   D71       -0.07671  -0.00007   0.00000   0.00594   0.00586  -0.07086
         Item               Value     Threshold  Converged?
 Maximum Force            0.000431     0.000450     YES
 RMS     Force            0.000132     0.000300     YES
 Maximum Displacement     0.625656     0.001800     NO 
 RMS     Displacement     0.163604     0.001200     NO 
 Predicted change in Energy=-4.581850D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 23:03:26 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.111038    1.930845    0.935363
      2          6           0       -2.748000    0.499947    0.539445
      3          1           0       -2.261582    2.597636    0.846328
      4          1           0       -3.450377    1.934659    1.965373
      5          1           0       -3.913525    2.324221    0.321426
      6          7           0       -1.617241   -0.011564    1.335553
      7          1           0       -1.845244   -0.924531    1.703006
      8          1           0       -1.462387    0.581286    2.138672
      9          6           0       -2.398969    0.417989   -0.938628
     10          1           0       -3.616226   -0.131551    0.708709
     11          8           0       -3.372851    0.567461   -1.807434
     12          1           0       -4.243226    0.648656   -1.411638
     13          8           0       -1.271400    0.242325   -1.341457
     14          1           0        3.099998    0.219568    1.850284
     15          6           0        3.412983    1.066836    1.248133
     16          7           0        1.095231    1.386816    0.431637
     17          1           0        3.372051    1.965139    1.854423
     18          1           0        1.041057    1.799563    1.351539
     19          8           0        1.697173   -0.804283   -0.886083
     20          6           0        2.505210    1.243845    0.031711
     21          1           0        4.443536    0.915743    0.946543
     22          6           0        2.590356    0.025598   -0.861181
     23          1           0        0.636074    2.032034   -0.194554
     24          8           0        3.647434   -0.170708   -1.595901
     25          1           0        2.826156    2.113541   -0.535488
     26          1           0        4.292433    0.539280   -1.552182
     27         29           0        0.109199   -0.448445    0.295678
     28         17           0       -0.208035   -2.674392    0.696159
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528403   0.000000
     3  H    1.083565   2.175105   0.000000
     4  H    1.084475   2.141261   1.762111   0.000000
     5  H    1.084273   2.175765   1.754764   1.751806   0.000000
     6  N    2.482849   1.474466   2.731748   2.746788   3.428887
     7  H    3.216315   2.048897   3.648684   3.289415   4.091569
     8  H    2.446898   2.053520   2.524784   2.411173   3.514012
     9  C    2.511498   1.520934   2.820604   3.440780   2.741412
    10  H    2.135431   1.086856   3.049994   2.424032   2.503835
    11  O    3.074135   2.429576   3.521219   4.013641   2.812576
    12  H    2.904182   2.462629   3.581040   3.699542   2.433050
    13  O    3.379242   2.405101   3.363681   4.306629   3.752372
    14  H    6.507113   5.999667   5.950603   6.772163   7.480407
    15  C    6.588413   6.227465   5.891136   6.955089   7.491164
    16  N    4.271113   3.945705   3.592527   4.828564   5.096913
    17  H    6.547999   6.428918   5.757962   6.823399   7.453767
    18  H    4.174964   4.087230   3.435051   4.535198   5.087659
    19  O    5.823872   4.846928   5.499640   6.490753   6.536479
    20  C    5.729816   5.329859   5.021817   6.299626   6.515467
    21  H    7.622476   7.215040   6.913567   8.024342   8.497944
    22  C    6.274029   5.539387   5.750850   6.937174   6.998765
    23  H    3.915074   3.786556   3.130455   4.623186   4.588079
    24  O    7.516699   6.775770   6.967401   8.215483   8.189562
    25  H    6.119400   5.901728   5.294227   6.758785   6.797205
    26  H    7.933203   7.344668   7.276317   8.618084   8.604311
    27  Cu   4.054645   3.020340   3.899029   4.597570   4.885760
    28  Cl   5.449115   4.068465   5.659849   5.776420   6.233555
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010205   0.000000
     8  H    1.010174   1.613650   0.000000
     9  C    2.442849   3.014498   3.220812   0.000000
    10  H    2.098398   2.180326   2.681782   2.120714   0.000000
    11  O    3.646341   4.108870   4.384270   1.313626   2.622751
    12  H    3.857298   4.233939   4.510244   1.917872   2.344722
    13  O    2.711171   3.310530   3.501810   1.210182   3.137065
    14  H    4.750865   5.077999   4.585779   6.168958   6.821595
    15  C    5.145264   5.641046   4.979765   6.243534   7.151007
    16  N    3.182772   3.950329   3.178720   3.876298   4.957826
    17  H    5.391625   5.966011   5.036630   6.595413   7.385445
    18  H    3.216672   3.984337   2.893269   4.357452   5.082589
    19  O    4.068096   4.389369   4.588220   4.274937   5.588215
    20  C    4.502294   5.140187   4.540935   5.067007   6.310469
    21  H    6.143634   6.596029   6.034315   7.114879   8.131000
    22  C    4.746672   5.210792   5.072735   5.005331   6.403977
    23  H    3.405136   4.301041   3.457189   3.517140   4.855826
    24  O    6.027898   6.451399   6.373602   6.110447   7.620599
    25  H    5.268837   6.005224   5.281150   5.508117   6.934894
    26  H    6.600506   7.100005   6.836821   6.720566   8.252789
    27  Cu   2.062231   2.455010   2.631892   2.926623   3.761623
    28  Cl   3.079827   2.599271   3.775405   4.127413   4.252290
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959584   0.000000
    13  O    2.176911   3.000297   0.000000
    14  H    7.442964   8.046565   5.412657   0.000000
    15  C    7.458781   8.115836   5.415648   1.085545   0.000000
    16  N    5.064439   5.695759   3.170909   2.719213   2.478110
    17  H    7.801052   8.390038   5.894351   1.766649   1.084533
    18  H    5.565947   6.073168   3.876167   2.642796   2.484677
    19  O    5.332515   6.138044   3.180438   3.240971   3.316620
    20  C    6.196092   6.926680   4.141427   2.170282   1.528092
    21  H    8.294673   9.005120   6.192652   1.762527   1.084354
    22  C    6.062083   6.883971   3.897538   2.765755   2.492006
    23  H    4.562657   5.215612   2.856030   3.679310   3.274779
    24  O    7.062156   7.935227   4.942699   3.511153   3.110468
    25  H    6.514285   7.272530   4.576134   3.058437   2.149712
    26  H    7.669584   8.537517   5.575735   3.619516   2.982199
    27  Cu   4.192829   4.802308   2.250206   3.436267   3.757425
    28  Cl   5.176258   5.636331   3.713471   4.544238   5.235765
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.746395   0.000000
    18  H    1.009710   2.390365   0.000000
    19  O    2.626715   4.240906   3.495347   0.000000
    20  C    1.472556   2.143352   2.048051   2.385392   0.000000
    21  H    3.420261   1.753156   3.538647   3.722837   2.168335
    22  C    2.399936   3.427444   3.231627   1.219466   1.512823
    23  H    1.009578   3.418823   1.615072   3.106258   2.041104
    24  O    3.612552   4.067236   4.400292   2.169972   2.440237
    25  H    2.111767   2.455952   2.616493   3.148209   1.086782
    26  H    3.856935   3.805934   4.537770   2.997369   2.489839
    27  Cu   2.087805   4.347561   2.652686   2.011179   2.945232
    28  Cl   4.273393   5.973595   4.691058   3.103323   4.812044
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.737608   0.000000
    23  H    4.128556   2.879131   0.000000
    24  O    2.877182   1.302215   3.985491   0.000000
    25  H    2.499411   2.126308   2.217958   2.648918   0.000000
    26  H    2.531440   1.907463   4.176174   0.960217   2.379482
    27  Cu   4.590329   2.778342   2.582771   4.021731   3.825764
    28  Cl   5.881231   4.188824   4.863778   5.136790   5.800653
                   26         27         28
    26  H    0.000000
    27  Cu   4.678636   0.000000
    28  Cl   5.969668   2.283826   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.40D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.244120   -1.708514   -0.973585
      2          6           0       -2.796981   -0.334044   -0.476679
      3          1           0       -2.429021   -2.422355   -0.961076
      4          1           0       -3.607702   -1.612779   -1.990802
      5          1           0       -4.051288   -2.108684   -0.370266
      6          7           0       -1.660230    0.181717   -1.261431
      7          1           0       -1.848620    1.131499   -1.549421
      8          1           0       -1.555999   -0.352061   -2.112706
      9          6           0       -2.408910   -0.388311    0.992911
     10          1           0       -3.634592    0.352028   -0.571387
     11          8           0       -3.368270   -0.557398    1.874189
     12          1           0       -4.250918   -0.562595    1.497751
     13          8           0       -1.264362   -0.302628    1.376589
     14          1           0        3.024681   -0.245551   -1.924580
     15          6           0        3.306973   -1.152995   -1.399923
     16          7           0        0.995770   -1.419741   -0.546567
     17          1           0        3.204384   -1.996707   -2.073597
     18          1           0        0.898003   -1.754321   -1.494202
     19          8           0        1.743416    0.625719    0.922022
     20          6           0        2.420468   -1.380639   -0.176259
     21          1           0        4.350956   -1.078772   -1.116349
     22          6           0        2.590871   -0.243576    0.806941
     23          1           0        0.518409   -2.088951    0.039548
     24          8           0        3.674060   -0.160327    1.524948
     25          1           0        2.708694   -2.308019    0.311581
     26          1           0        4.279600   -0.896223    1.407491
     27         29           0        0.111146    0.446235   -0.239150
     28         17           0       -0.098067    2.710258   -0.454297
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7418089      0.3381029      0.3048448
 Leave Link  202 at Wed Jul 21 23:03:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1569.6644784694 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2217
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    295.489 Ang**2
 GePol: Cavity volume                                =    305.283 Ang**3
 Leave Link  301 at Wed Jul 21 23:03:26 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.40D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.73D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 23:03:27 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 23:03:28 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999590   -0.025123   -0.012896    0.004818 Ang=  -3.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04979746396    
 Leave Link  401 at Wed Jul 21 23:03:31 2021, MaxMem=  4294967296 cpu:        48.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14745267.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2189.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.67D-15 for   1861   1419.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2189.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.08D-12 for   2213   1529.
 E= -2747.52171574487    
 DIIS: error= 2.54D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52171574487     IErMin= 1 ErrMin= 2.54D-02
 ErrMax= 2.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-01 BMatP= 8.22D-01
 IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.30D-02 MaxDP=1.40D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.71D-02    CP:  1.61D+00
 E= -2745.20019178670     Delta-E=        2.321523958165 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.35D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52171574487     IErMin= 1 ErrMin= 2.54D-02
 ErrMax= 6.35D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D+01 BMatP= 8.22D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D+00 0.398D-01
 Coeff:      0.960D+00 0.398D-01
 Gap=    -0.047 Goal=   None    Shift=    0.000
 Gap=     0.467 Goal=   None    Shift=    0.000
 RMSDP=1.44D-01 MaxDP=2.11D+01 DE= 2.32D+00 OVMax= 6.37D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-02    CP:  1.00D+00 -8.96D-02
 E= -2747.56942438123     Delta-E=       -2.369232594529 Rises=F Damp=F
 DIIS: error= 5.36D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56942438123     IErMin= 3 ErrMin= 5.36D-03
 ErrMax= 5.36D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-01 BMatP= 8.22D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-01 0.655D-01 0.914D+00
 Coeff:      0.200D-01 0.655D-01 0.914D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.15D-03 MaxDP=9.40D-01 DE=-2.37D+00 OVMax= 1.66D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.33D-03    CP:  9.85D-01 -4.06D-02  6.50D-01
 E= -2747.58357111403     Delta-E=       -0.014146732797 Rises=F Damp=F
 DIIS: error= 6.95D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58357111403     IErMin= 4 ErrMin= 6.95D-04
 ErrMax= 6.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.21D-03 BMatP= 1.31D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-02 0.616D-02 0.846D-01 0.913D+00
 Coeff:     -0.404D-02 0.616D-02 0.846D-01 0.913D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=2.02D-03 MaxDP=3.66D-01 DE=-1.41D-02 OVMax= 1.33D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.88D-04    CP:  9.70D-01 -2.99D-02  5.55D-01  1.13D+00
 E= -2747.58417077552     Delta-E=       -0.000599661499 Rises=F Damp=F
 DIIS: error= 3.46D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58417077552     IErMin= 5 ErrMin= 3.46D-04
 ErrMax= 3.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-03 BMatP= 2.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-02-0.511D-03 0.177D-01 0.358D+00 0.627D+00
 Coeff:     -0.236D-02-0.511D-03 0.177D-01 0.358D+00 0.627D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.05D-04 MaxDP=1.06D-01 DE=-6.00D-04 OVMax= 4.18D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.26D-04    CP:  9.75D-01 -3.34D-02  5.84D-01  1.08D+00  8.39D-01
 E= -2747.58438605622     Delta-E=       -0.000215280691 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58438605622     IErMin= 6 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-04 BMatP= 1.02D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-02-0.870D-03 0.149D-01 0.425D-01 0.239D+00 0.705D+00
 Coeff:     -0.117D-02-0.870D-03 0.149D-01 0.425D-01 0.239D+00 0.705D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.30D-04 MaxDP=8.20D-02 DE=-2.15D-04 OVMax= 1.97D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  9.77D-01 -3.64D-02  6.07D-01  1.04D+00  7.70D-01
                    CP:  1.28D+00
 E= -2747.58443615230     Delta-E=       -0.000050096089 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58443615230     IErMin= 7 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-05 BMatP= 1.99D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-03-0.212D-03 0.854D-02-0.650D-01-0.620D-01 0.252D+00
 Coeff-Com:  0.867D+00
 Coeff:     -0.159D-03-0.212D-03 0.854D-02-0.650D-01-0.620D-01 0.252D+00
 Coeff:      0.867D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.29D-04 MaxDP=4.45D-02 DE=-5.01D-05 OVMax= 2.11D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.43D-05    CP:  9.78D-01 -3.82D-02  6.20D-01  1.02D+00  7.50D-01
                    CP:  1.41D+00  1.52D+00
 E= -2747.58445912767     Delta-E=       -0.000022975363 Rises=F Damp=F
 DIIS: error= 9.83D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58445912767     IErMin= 8 ErrMin= 9.83D-05
 ErrMax= 9.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-06 BMatP= 4.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-03 0.110D-04-0.220D-02-0.113D-01-0.462D-01-0.857D-01
 Coeff-Com:  0.181D+00 0.964D+00
 Coeff:      0.102D-03 0.110D-04-0.220D-02-0.113D-01-0.462D-01-0.857D-01
 Coeff:      0.181D+00 0.964D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.88D-05 MaxDP=1.02D-02 DE=-2.30D-05 OVMax= 2.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.40D-05    CP:  9.78D-01 -3.84D-02  6.22D-01  1.01D+00  7.47D-01
                    CP:  1.48D+00  1.66D+00  1.14D+00
 E= -2747.58447178683     Delta-E=       -0.000012659165 Rises=F Damp=F
 DIIS: error= 8.52D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58447178683     IErMin= 9 ErrMin= 8.52D-05
 ErrMax= 8.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.36D-06 BMatP= 8.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.729D-04 0.811D-04-0.112D-02 0.933D-02 0.104D-02-0.752D-01
 Coeff-Com: -0.172D+00 0.200D+00 0.104D+01
 Coeff:      0.729D-04 0.811D-04-0.112D-02 0.933D-02 0.104D-02-0.752D-01
 Coeff:     -0.172D+00 0.200D+00 0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.36D-05 MaxDP=1.35D-02 DE=-1.27D-05 OVMax= 2.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  9.79D-01 -3.89D-02  6.25D-01  1.01D+00  7.36D-01
                    CP:  1.50D+00  1.80D+00  1.46D+00  1.56D+00
 E= -2747.58448216312     Delta-E=       -0.000010376292 Rises=F Damp=F
 DIIS: error= 7.32D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58448216312     IErMin=10 ErrMin= 7.32D-05
 ErrMax= 7.32D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.58D-06 BMatP= 5.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-04-0.233D-04 0.158D-02 0.888D-02 0.385D-01 0.654D-01
 Coeff-Com: -0.183D+00-0.856D+00 0.199D+00 0.173D+01
 Coeff:     -0.487D-04-0.233D-04 0.158D-02 0.888D-02 0.385D-01 0.654D-01
 Coeff:     -0.183D+00-0.856D+00 0.199D+00 0.173D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.58D-05 MaxDP=2.06D-02 DE=-1.04D-05 OVMax= 4.12D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.79D-01 -3.94D-02  6.30D-01  1.00D+00  7.22D-01
                    CP:  1.51D+00  2.00D+00  1.86D+00  2.59D+00  2.55D+00
 E= -2747.58449775178     Delta-E=       -0.000015588656 Rises=F Damp=F
 DIIS: error= 4.88D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58449775178     IErMin=11 ErrMin= 4.88D-05
 ErrMax= 4.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-06 BMatP= 3.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.687D-04-0.522D-04 0.596D-04-0.471D-02 0.967D-02 0.830D-01
 Coeff-Com:  0.137D+00-0.424D+00-0.782D+00 0.358D+00 0.162D+01
 Coeff:     -0.687D-04-0.522D-04 0.596D-04-0.471D-02 0.967D-02 0.830D-01
 Coeff:      0.137D+00-0.424D+00-0.782D+00 0.358D+00 0.162D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.72D-05 MaxDP=1.11D-02 DE=-1.56D-05 OVMax= 4.72D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  9.80D-01 -3.97D-02  6.32D-01  9.98D-01  7.10D-01
                    CP:  1.50D+00  2.05D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00
 E= -2747.58450831234     Delta-E=       -0.000010560558 Rises=F Damp=F
 DIIS: error= 2.08D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58450831234     IErMin=12 ErrMin= 2.08D-05
 ErrMax= 2.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.46D-07 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.864D-05-0.169D-02-0.396D-02-0.146D-01-0.767D-02
 Coeff-Com:  0.130D+00 0.270D+00-0.221D+00-0.732D+00 0.286D+00 0.129D+01
 Coeff:      0.208D-05 0.864D-05-0.169D-02-0.396D-02-0.146D-01-0.767D-02
 Coeff:      0.130D+00 0.270D+00-0.221D+00-0.732D+00 0.286D+00 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=7.84D-03 DE=-1.06D-05 OVMax= 2.69D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-05    CP:  9.80D-01 -3.99D-02  6.33D-01  9.97D-01  7.01D-01
                    CP:  1.50D+00  2.06D+00  2.06D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.71D+00
 E= -2747.58451074755     Delta-E=       -0.000002435209 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58451074755     IErMin=13 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-07 BMatP= 6.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.170D-04 0.660D-05-0.844D-03-0.459D-03-0.567D-02-0.129D-01
 Coeff-Com:  0.190D-01 0.141D+00 0.619D-01-0.285D+00-0.186D+00 0.422D+00
 Coeff-Com:  0.846D+00
 Coeff:      0.170D-04 0.660D-05-0.844D-03-0.459D-03-0.567D-02-0.129D-01
 Coeff:      0.190D-01 0.141D+00 0.619D-01-0.285D+00-0.186D+00 0.422D+00
 Coeff:      0.846D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.72D-03 DE=-2.44D-06 OVMax= 5.63D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.89D-06    CP:  9.80D-01 -3.99D-02  6.33D-01  9.97D-01  6.99D-01
                    CP:  1.51D+00  2.06D+00  2.05D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00  1.61D+00
 E= -2747.58451094271     Delta-E=       -0.000000195161 Rises=F Damp=F
 DIIS: error= 5.86D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58451094271     IErMin=14 ErrMin= 5.86D-06
 ErrMax= 5.86D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-05 0.664D-06 0.196D-03 0.685D-03 0.231D-02 0.723D-03
 Coeff-Com: -0.256D-01-0.435D-01 0.562D-01 0.126D+00-0.873D-01-0.237D+00
 Coeff-Com:  0.138D+00 0.107D+01
 Coeff:      0.464D-05 0.664D-06 0.196D-03 0.685D-03 0.231D-02 0.723D-03
 Coeff:     -0.256D-01-0.435D-01 0.562D-01 0.126D+00-0.873D-01-0.237D+00
 Coeff:      0.138D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.97D-06 MaxDP=7.33D-04 DE=-1.95D-07 OVMax= 2.57D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  9.80D-01 -4.00D-02  6.33D-01  9.98D-01  6.99D-01
                    CP:  1.51D+00  2.06D+00  2.03D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00  1.99D+00  1.46D+00
 E= -2747.58451100892     Delta-E=       -0.000000066211 Rises=F Damp=F
 DIIS: error= 4.99D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58451100892     IErMin=15 ErrMin= 4.99D-06
 ErrMax= 4.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-08 BMatP= 3.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-05-0.558D-06 0.346D-03 0.285D-03 0.238D-02 0.378D-02
 Coeff-Com: -0.155D-01-0.572D-01 0.519D-02 0.130D+00 0.162D-01-0.208D+00
 Coeff-Com: -0.160D+00 0.406D+00 0.878D+00
 Coeff:     -0.252D-05-0.558D-06 0.346D-03 0.285D-03 0.238D-02 0.378D-02
 Coeff:     -0.155D-01-0.572D-01 0.519D-02 0.130D+00 0.162D-01-0.208D+00
 Coeff:     -0.160D+00 0.406D+00 0.878D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.16D-06 MaxDP=5.81D-04 DE=-6.62D-08 OVMax= 1.48D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.80D-01 -4.00D-02  6.33D-01  9.97D-01  6.99D-01
                    CP:  1.51D+00  2.05D+00  2.02D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  2.15D+00  1.67D+00  1.71D+00
 E= -2747.58451104789     Delta-E=       -0.000000038967 Rises=F Damp=F
 DIIS: error= 4.43D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58451104789     IErMin=16 ErrMin= 4.43D-06
 ErrMax= 4.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-08 BMatP= 2.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05-0.110D-05-0.819D-04-0.389D-03-0.132D-02-0.957D-03
 Coeff-Com:  0.145D-01 0.257D-01-0.325D-01-0.698D-01 0.500D-01 0.131D+00
 Coeff-Com: -0.802D-01-0.673D+00 0.978D-01 0.154D+01
 Coeff:     -0.287D-05-0.110D-05-0.819D-04-0.389D-03-0.132D-02-0.957D-03
 Coeff:      0.145D-01 0.257D-01-0.325D-01-0.698D-01 0.500D-01 0.131D+00
 Coeff:     -0.802D-01-0.673D+00 0.978D-01 0.154D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.79D-06 MaxDP=8.70D-04 DE=-3.90D-08 OVMax= 2.19D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.80D-01 -4.00D-02  6.33D-01  9.97D-01  6.98D-01
                    CP:  1.52D+00  2.05D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.97D+00  2.30D+00  1.91D+00  2.65D+00
                    CP:  2.47D+00
 E= -2747.58451110040     Delta-E=       -0.000000052515 Rises=F Damp=F
 DIIS: error= 3.39D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58451110040     IErMin=17 ErrMin= 3.39D-06
 ErrMax= 3.39D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.34D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-06-0.420D-07-0.357D-03-0.338D-03-0.256D-02-0.370D-02
 Coeff-Com:  0.212D-01 0.641D-01-0.209D-01-0.150D+00 0.822D-02 0.251D+00
 Coeff-Com:  0.113D+00-0.721D+00-0.785D+00 0.742D+00 0.148D+01
 Coeff:     -0.511D-06-0.420D-07-0.357D-03-0.338D-03-0.256D-02-0.370D-02
 Coeff:      0.212D-01 0.641D-01-0.209D-01-0.150D+00 0.822D-02 0.251D+00
 Coeff:      0.113D+00-0.721D+00-0.785D+00 0.742D+00 0.148D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.88D-06 MaxDP=9.74D-04 DE=-5.25D-08 OVMax= 3.06D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.80D-01 -4.00D-02  6.33D-01  9.97D-01  6.98D-01
                    CP:  1.53D+00  2.05D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  2.46D+00  2.16D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00
 E= -2747.58451115246     Delta-E=       -0.000000052057 Rises=F Damp=F
 DIIS: error= 2.10D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58451115246     IErMin=18 ErrMin= 2.10D-06
 ErrMax= 2.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-09 BMatP= 9.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-05 0.913D-06-0.117D-03 0.154D-03-0.260D-03-0.134D-02
 Coeff-Com: -0.106D-02 0.119D-01 0.129D-01-0.179D-01-0.297D-01 0.175D-01
 Coeff-Com:  0.976D-01 0.151D+00-0.382D+00-0.728D+00 0.592D+00 0.128D+01
 Coeff:      0.193D-05 0.913D-06-0.117D-03 0.154D-03-0.260D-03-0.134D-02
 Coeff:     -0.106D-02 0.119D-01 0.129D-01-0.179D-01-0.297D-01 0.175D-01
 Coeff:      0.976D-01 0.151D+00-0.382D+00-0.728D+00 0.592D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.60D-06 MaxDP=7.49D-04 DE=-5.21D-08 OVMax= 2.56D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.80D-01 -4.00D-02  6.33D-01  9.97D-01  6.97D-01
                    CP:  1.53D+00  2.04D+00  1.98D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  2.57D+00  2.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00
 E= -2747.58451117511     Delta-E=       -0.000000022649 Rises=F Damp=F
 DIIS: error= 8.36D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58451117511     IErMin=19 ErrMin= 8.36D-07
 ErrMax= 8.36D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.14D-10 BMatP= 3.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-06-0.247D-06 0.145D-03 0.687D-04 0.978D-03 0.169D-02
 Coeff-Com: -0.782D-02-0.261D-01 0.573D-02 0.581D-01 0.139D-02-0.935D-01
 Coeff-Com: -0.503D-01 0.257D+00 0.329D+00-0.226D+00-0.617D+00-0.756D-01
 Coeff-Com:  0.144D+01
 Coeff:      0.195D-06-0.247D-06 0.145D-03 0.687D-04 0.978D-03 0.169D-02
 Coeff:     -0.782D-02-0.261D-01 0.573D-02 0.581D-01 0.139D-02-0.935D-01
 Coeff:     -0.503D-01 0.257D+00 0.329D+00-0.226D+00-0.617D+00-0.756D-01
 Coeff:      0.144D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=5.75D-04 DE=-2.26D-08 OVMax= 1.14D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.62D-07    CP:  9.80D-01 -4.00D-02  6.34D-01  9.96D-01  6.97D-01
                    CP:  1.53D+00  2.04D+00  1.97D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  2.64D+00  2.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  1.63D+00
 E= -2747.58451117939     Delta-E=       -0.000000004285 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451117939     IErMin=20 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-10 BMatP= 9.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-06-0.964D-07 0.283D-04-0.514D-04 0.570D-04 0.426D-03
 Coeff-Com:  0.591D-03-0.351D-02-0.319D-02 0.450D-02 0.740D-02-0.390D-02
 Coeff-Com: -0.230D-01-0.463D-01 0.101D+00 0.190D+00-0.160D+00-0.326D+00
 Coeff-Com:  0.694D-01 0.119D+01
 Coeff:     -0.282D-06-0.964D-07 0.283D-04-0.514D-04 0.570D-04 0.426D-03
 Coeff:      0.591D-03-0.351D-02-0.319D-02 0.450D-02 0.740D-02-0.390D-02
 Coeff:     -0.230D-01-0.463D-01 0.101D+00 0.190D+00-0.160D+00-0.326D+00
 Coeff:      0.694D-01 0.119D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.09D-07 MaxDP=6.77D-05 DE=-4.28D-09 OVMax= 2.94D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58451118007     Delta-E=       -0.000000000679 Rises=F Damp=F
 DIIS: error= 1.39D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118007     IErMin=20 ErrMin= 1.39D-07
 ErrMax= 1.39D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-11 BMatP= 1.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-06-0.265D-04-0.120D-04-0.172D-03-0.272D-03 0.156D-02
 Coeff-Com:  0.465D-02-0.148D-02-0.106D-01 0.432D-03 0.178D-01 0.686D-02
 Coeff-Com: -0.606D-01-0.540D-01 0.825D-01 0.105D+00-0.399D-01-0.312D+00
 Coeff-Com:  0.183D+00 0.108D+01
 Coeff:     -0.106D-06-0.265D-04-0.120D-04-0.172D-03-0.272D-03 0.156D-02
 Coeff:      0.465D-02-0.148D-02-0.106D-01 0.432D-03 0.178D-01 0.686D-02
 Coeff:     -0.606D-01-0.540D-01 0.825D-01 0.105D+00-0.399D-01-0.312D+00
 Coeff:      0.183D+00 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.97D-07 MaxDP=6.29D-05 DE=-6.79D-10 OVMax= 7.25D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  1.00D+00
 E= -2747.58451118009     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118009     IErMin=20 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.511D-05-0.432D-04-0.110D-03 0.244D-03 0.159D-02
 Coeff-Com:  0.140D-03-0.302D-02-0.109D-02 0.431D-02 0.552D-02-0.334D-02
 Coeff-Com: -0.320D-01-0.203D-01 0.548D-01 0.598D-01-0.852D-01-0.210D+00
 Coeff-Com:  0.245D+00 0.984D+00
 Coeff:     -0.112D-04 0.511D-05-0.432D-04-0.110D-03 0.244D-03 0.159D-02
 Coeff:      0.140D-03-0.302D-02-0.109D-02 0.431D-02 0.552D-02-0.334D-02
 Coeff:     -0.320D-01-0.203D-01 0.548D-01 0.598D-01-0.852D-01-0.210D+00
 Coeff:      0.245D+00 0.984D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.06D-07 MaxDP=3.45D-05 DE=-1.73D-11 OVMax= 2.61D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.32D-08    CP:  1.00D+00  1.39D+00
 E= -2747.58451118010     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 3.88D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118010     IErMin=20 ErrMin= 3.88D-08
 ErrMax= 3.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.19D-12 BMatP= 1.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-05 0.132D-04-0.396D-05-0.190D-03-0.270D-03 0.308D-03
 Coeff-Com:  0.772D-03-0.397D-03-0.160D-02 0.758D-03 0.103D-01-0.109D-03
 Coeff-Com: -0.236D-01-0.286D-02 0.282D-01 0.390D-01-0.100D+00-0.183D+00
 Coeff-Com:  0.266D+00 0.968D+00
 Coeff:      0.381D-05 0.132D-04-0.396D-05-0.190D-03-0.270D-03 0.308D-03
 Coeff:      0.772D-03-0.397D-03-0.160D-02 0.758D-03 0.103D-01-0.109D-03
 Coeff:     -0.236D-01-0.286D-02 0.282D-01 0.390D-01-0.100D+00-0.183D+00
 Coeff:      0.266D+00 0.968D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.25D-08 MaxDP=6.95D-06 DE=-7.28D-12 OVMax= 1.13D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  1.00D+00  1.47D+00  8.86D-01
 E= -2747.58451118012     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 3.48D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118012     IErMin=20 ErrMin= 3.48D-08
 ErrMax= 3.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-12 BMatP= 3.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.730D-07-0.672D-05-0.280D-05-0.331D-04-0.309D-05 0.249D-04
 Coeff-Com:  0.610D-04-0.110D-04-0.128D-03 0.259D-04 0.241D-02 0.560D-03
 Coeff-Com: -0.485D-02-0.363D-02 0.131D-01 0.186D-01-0.652D-01-0.126D+00
 Coeff-Com:  0.167D+00 0.998D+00
 Coeff:     -0.730D-07-0.672D-05-0.280D-05-0.331D-04-0.309D-05 0.249D-04
 Coeff:      0.610D-04-0.110D-04-0.128D-03 0.259D-04 0.241D-02 0.560D-03
 Coeff:     -0.485D-02-0.363D-02 0.131D-01 0.186D-01-0.652D-01-0.126D+00
 Coeff:      0.167D+00 0.998D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.24D-08 MaxDP=3.78D-06 DE=-2.36D-11 OVMax= 7.84D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.87D-08    CP:  1.00D+00  1.48D+00  8.99D-01  1.09D+00
 E= -2747.58451118015     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 3.04D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118015     IErMin=20 ErrMin= 3.04D-08
 ErrMax= 3.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.74D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-05 0.474D-04 0.609D-04-0.911D-04-0.212D-03 0.127D-03
 Coeff-Com:  0.516D-03-0.209D-03-0.371D-02-0.301D-03 0.848D-02 0.184D-02
 Coeff-Com: -0.981D-02-0.176D-01 0.383D-01 0.781D-01-0.940D-01-0.419D+00
 Coeff-Com: -0.316D-01 0.145D+01
 Coeff:      0.422D-05 0.474D-04 0.609D-04-0.911D-04-0.212D-03 0.127D-03
 Coeff:      0.516D-03-0.209D-03-0.371D-02-0.301D-03 0.848D-02 0.184D-02
 Coeff:     -0.981D-02-0.176D-01 0.383D-01 0.781D-01-0.940D-01-0.419D+00
 Coeff:     -0.316D-01 0.145D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=6.99D-06 DE=-2.46D-11 OVMax= 1.23D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.97D-09    CP:  1.00D+00  1.49D+00  1.05D+00  8.88D-01  2.40D+00
 E= -2747.58451118013     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 2.47D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58451118015     IErMin=20 ErrMin= 2.47D-08
 ErrMax= 2.47D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-13 BMatP= 7.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-05 0.277D-04 0.418D-04 0.472D-04-0.102D-03-0.228D-03
 Coeff-Com: -0.351D-04 0.795D-03-0.768D-03-0.160D-02 0.164D-02 0.368D-02
 Coeff-Com: -0.388D-02-0.190D-01 0.224D-01 0.111D+00-0.301D-01-0.665D+00
 Coeff-Com: -0.432D+00 0.201D+01
 Coeff:     -0.646D-05 0.277D-04 0.418D-04 0.472D-04-0.102D-03-0.228D-03
 Coeff:     -0.351D-04 0.795D-03-0.768D-03-0.160D-02 0.164D-02 0.368D-02
 Coeff:     -0.388D-02-0.190D-01 0.224D-01 0.111D+00-0.301D-01-0.665D+00
 Coeff:     -0.432D+00 0.201D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.18D-08 MaxDP=6.09D-06 DE= 1.55D-11 OVMax= 1.93D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.92D-08    CP:  1.00D+00  1.53D+00  1.12D+00  7.93D-01  3.00D+00
                    CP:  2.09D+00
 E= -2747.58451118012     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58451118015     IErMin=20 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-13 BMatP= 4.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-04-0.254D-04 0.319D-04 0.165D-04-0.797D-04 0.191D-03
 Coeff-Com:  0.187D-02-0.102D-02-0.551D-02 0.732D-03 0.845D-02 0.805D-02
 Coeff-Com: -0.351D-01-0.387D-01 0.120D+00 0.274D+00-0.252D+00-0.125D+01
 Coeff-Com:  0.783D+00 0.139D+01
 Coeff:     -0.190D-04-0.254D-04 0.319D-04 0.165D-04-0.797D-04 0.191D-03
 Coeff:      0.187D-02-0.102D-02-0.551D-02 0.732D-03 0.845D-02 0.805D-02
 Coeff:     -0.351D-01-0.387D-01 0.120D+00 0.274D+00-0.252D+00-0.125D+01
 Coeff:      0.783D+00 0.139D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.03D-08 MaxDP=8.34D-06 DE= 5.46D-12 OVMax= 2.00D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.57D+00  1.26D+00  6.73D-01  3.00D+00
                    CP:  3.00D+00  2.70D+00
 E= -2747.58451118019     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 6.29D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58451118019     IErMin=20 ErrMin= 6.29D-09
 ErrMax= 6.29D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-14 BMatP= 2.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.320D-05-0.184D-04-0.164D-04 0.322D-04 0.229D-03 0.873D-03
 Coeff-Com: -0.538D-03-0.269D-02 0.256D-03 0.339D-02 0.457D-02-0.110D-01
 Coeff-Com: -0.221D-01 0.168D-01 0.116D+00 0.133D+00-0.338D+00-0.465D+00
 Coeff-Com:  0.573D+00 0.991D+00
 Coeff:     -0.320D-05-0.184D-04-0.164D-04 0.322D-04 0.229D-03 0.873D-03
 Coeff:     -0.538D-03-0.269D-02 0.256D-03 0.339D-02 0.457D-02-0.110D-01
 Coeff:     -0.221D-01 0.168D-01 0.116D+00 0.133D+00-0.338D+00-0.465D+00
 Coeff:      0.573D+00 0.991D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.71D-08 MaxDP=4.14D-06 DE=-6.18D-11 OVMax= 9.58D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  9.23D-09    CP:  1.00D+00  1.60D+00  1.35D+00  6.66D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.58451118017     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 1.75D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58451118019     IErMin=20 ErrMin= 1.75D-09
 ErrMax= 1.75D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-14 BMatP= 7.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-04 0.246D-04 0.729D-04-0.877D-04-0.694D-03 0.431D-03
 Coeff-Com:  0.177D-02-0.479D-03-0.278D-02-0.814D-03 0.104D-01 0.251D-02
 Coeff-Com: -0.387D-01-0.385D-01 0.155D+00 0.224D+00-0.432D+00-0.150D+00
 Coeff-Com:  0.359D+00 0.911D+00
 Coeff:     -0.235D-04 0.246D-04 0.729D-04-0.877D-04-0.694D-03 0.431D-03
 Coeff:      0.177D-02-0.479D-03-0.278D-02-0.814D-03 0.104D-01 0.251D-02
 Coeff:     -0.387D-01-0.385D-01 0.155D+00 0.224D+00-0.432D+00-0.150D+00
 Coeff:      0.359D+00 0.911D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.79D-09 MaxDP=9.91D-07 DE= 1.82D-11 OVMax= 3.06D-07

 Error on total polarization charges =  0.01457
 SCF Done:  E(UBHandHLYP) =  -2747.58451118     A.U. after   29 cycles
            NFock= 29  Conv=0.78D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739134924050D+03 PE=-9.646457803082D+03 EE= 2.590073889382D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Wed Jul 21 23:07:53 2021, MaxMem=  4294967296 cpu:      4161.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12473978D+03


 **** Warning!!: The largest beta MO coefficient is  0.12492248D+03

 Leave Link  801 at Wed Jul 21 23:07:53 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 23:07:54 2021, MaxMem=  4294967296 cpu:         8.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 23:07:54 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 23:12:26 2021, MaxMem=  4294967296 cpu:      4301.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D+02 2.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.29D+00 4.86D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-01 1.98D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.61D-03 8.54D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.76D-05 7.47D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-07 4.14D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-09 5.06D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.27D-11 4.37D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-13 2.75D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.38D-15 3.43D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-16 1.66D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.24 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul 21 23:30:25 2021, MaxMem=  4294967296 cpu:     17242.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul 21 23:30:34 2021, MaxMem=  4294967296 cpu:       148.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul 21 23:30:35 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul 21 23:34:12 2021, MaxMem=  4294967296 cpu:      3472.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.72181106D-01-6.14115522D+00-2.65369757D+00
 Polarizability= 1.72818239D+02-3.96443514D+00 1.53837737D+02
                 4.29595038D+00 2.04092247D+00 1.39064702D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000843157    0.000207909    0.000410262
      2        6          -0.000217534    0.000045239   -0.000189859
      3        1           0.002105378    0.000353538   -0.000824539
      4        1          -0.000137298    0.000117372    0.000137957
      5        1          -0.000262686   -0.000434896   -0.000066665
      6        7           0.000057106    0.000460233   -0.000664623
      7        1          -0.000288767    0.000217235    0.000536342
      8        1           0.000513210    0.000329697   -0.000580282
      9        6          -0.000004527   -0.000220908    0.000926486
     10        1           0.000396499   -0.000361349   -0.000684911
     11        8          -0.000357196    0.000601154   -0.000392450
     12        1           0.000359832    0.000004364    0.000385543
     13        8          -0.000332542   -0.001067767    0.000452836
     14        1           0.000001802   -0.000084763   -0.000045939
     15        6           0.000133572    0.000114355   -0.000147907
     16        7           0.002509010   -0.001669280    0.000120988
     17        1          -0.000060352   -0.000006841   -0.000019861
     18        1          -0.000213775    0.000105264   -0.000086217
     19        8          -0.000096827    0.000374506   -0.000013260
     20        6          -0.000190644    0.000130347    0.000382564
     21        1           0.000099166    0.000128172    0.000204326
     22        6          -0.000022473    0.000521741    0.000132773
     23        1          -0.002245640   -0.000059693    0.000100851
     24        8          -0.000171585   -0.000083368    0.000078708
     25        1           0.000181403   -0.000356256    0.000115983
     26        1          -0.000146179    0.000323866    0.000002018
     27       29          -0.001264609    0.000625431    0.000306184
     28       17           0.000498815   -0.000315305   -0.000577305
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002509010 RMS     0.000602409
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul 21 23:34:13 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003668290 RMS     0.000783145
 Search for a local minimum.
 Step number  15 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78315D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
     Eigenvalues ---   -0.00046   0.00044   0.00146   0.00155   0.00238
     Eigenvalues ---    0.00262   0.00396   0.00814   0.01175   0.01307
     Eigenvalues ---    0.01375   0.01526   0.02252   0.02770   0.03340
     Eigenvalues ---    0.03648   0.03801   0.04261   0.04348   0.04460
     Eigenvalues ---    0.04582   0.04707   0.04786   0.04839   0.04914
     Eigenvalues ---    0.04949   0.05178   0.05539   0.05724   0.05809
     Eigenvalues ---    0.06084   0.06916   0.07211   0.07938   0.08962
     Eigenvalues ---    0.10259   0.11745   0.12148   0.13178   0.13401
     Eigenvalues ---    0.14104   0.14555   0.15906   0.16632   0.16788
     Eigenvalues ---    0.16813   0.17242   0.17447   0.20327   0.20741
     Eigenvalues ---    0.24138   0.24559   0.25540   0.28025   0.30518
     Eigenvalues ---    0.30967   0.33689   0.34045   0.36174   0.36200
     Eigenvalues ---    0.36235   0.36328   0.36371   0.36427   0.36547
     Eigenvalues ---    0.37045   0.37121   0.47477   0.47647   0.47791
     Eigenvalues ---    0.47851   0.49392   0.51072   0.55574   0.55950
     Eigenvalues ---    0.82648   0.83134   0.91973
 Eigenvalue     1 is  -4.58D-04 should be greater than     0.000000 Eigenvector:
                          D53       D59       D11       D10       D56
   1                   -0.27517  -0.25575  -0.23553  -0.23451  -0.23363
                          D17       D16       D12       D14       D13
   1                   -0.23007  -0.22905  -0.21689  -0.21383  -0.21280
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.31161197D-04 EMin=-4.58095726D-04
 Quintic linear search produced a step of -0.66606.
 Iteration  1 RMS(Cart)=  0.14131776 RMS(Int)=  0.00515662
 Iteration  2 RMS(Cart)=  0.00986975 RMS(Int)=  0.00071815
 Iteration  3 RMS(Cart)=  0.00004072 RMS(Int)=  0.00071759
 Iteration  4 RMS(Cart)=  0.00000013 RMS(Int)=  0.00071759
 ITry= 1 IFail=0 DXMaxC= 5.38D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88826  -0.00010  -0.00042   0.00098   0.00055   2.88882
    R2        2.04764   0.00193   0.00219   0.00253   0.00473   2.05237
    R3        2.04936   0.00018   0.00027   0.00087   0.00114   2.05050
    R4        2.04898   0.00007  -0.00015   0.00014   0.00000   2.04898
    R5        2.78634  -0.00089  -0.00156   0.00209   0.00054   2.78687
    R6        2.87415  -0.00135  -0.00253   0.00113  -0.00139   2.87276
    R7        2.05386  -0.00021  -0.00021   0.00087   0.00066   2.05452
    R8        1.90901   0.00007   0.00070  -0.00157  -0.00087   1.90814
    R9        1.90895  -0.00020  -0.00011  -0.00095  -0.00106   1.90789
   R10        3.89705  -0.00109  -0.00925  -0.00178  -0.01103   3.88603
   R11        2.48239   0.00007  -0.00038   0.00149   0.00111   2.48350
   R12        2.28691  -0.00030   0.00001  -0.00122  -0.00121   2.28570
   R13        1.81335  -0.00017  -0.00010  -0.00090  -0.00100   1.81235
   R14        2.05138   0.00004   0.00006   0.00019   0.00025   2.05163
   R15        2.04947  -0.00001   0.00011  -0.00070  -0.00059   2.04888
   R16        2.88768   0.00009   0.00022  -0.00252  -0.00229   2.88538
   R17        2.04913   0.00001  -0.00019  -0.00032  -0.00051   2.04863
   R18        1.90808  -0.00002   0.00016  -0.00015   0.00001   1.90809
   R19        2.78273  -0.00076  -0.00256  -0.00390  -0.00626   2.77647
   R20        1.90783   0.00092   0.00136   0.00025   0.00160   1.90943
   R21        3.94538  -0.00133  -0.00070  -0.01400  -0.01535   3.93003
   R22        2.30446   0.00060  -0.00011   0.00057   0.00092   2.30538
   R23        3.80058   0.00001   0.00184   0.00515   0.00667   3.80725
   R24        2.85882  -0.00037  -0.00098   0.00081   0.00058   2.85940
   R25        2.05372  -0.00029  -0.00039   0.00162   0.00122   2.05494
   R26        2.46083  -0.00034  -0.00049   0.00101   0.00052   2.46135
   R27        1.81455   0.00016   0.00028   0.00054   0.00082   1.81537
   R28        4.31581   0.00014   0.00558  -0.02594  -0.02036   4.29544
    A1        1.94832  -0.00162  -0.00399  -0.00796  -0.01193   1.93639
    A2        1.90038   0.00057   0.00440  -0.00212   0.00225   1.90262
    A3        1.94849  -0.00039  -0.00426   0.01290   0.00865   1.95715
    A4        1.89777   0.00063   0.00195  -0.00051   0.00142   1.89919
    A5        1.88644   0.00087   0.00173  -0.00003   0.00175   1.88819
    A6        1.88065   0.00002   0.00042  -0.00237  -0.00199   1.87866
    A7        1.94666  -0.00085  -0.00341  -0.00500  -0.00827   1.93839
    A8        1.93553   0.00029  -0.01015   0.01594   0.00587   1.94140
    A9        1.89007   0.00081   0.00777   0.00553   0.01328   1.90335
   A10        1.90713  -0.00004  -0.00546   0.00928   0.00395   1.91108
   A11        1.90389   0.00050   0.00522  -0.00777  -0.00255   1.90134
   A12        1.87901  -0.00069   0.00656  -0.01901  -0.01254   1.86648
   A13        1.91434   0.00005   0.00245   0.00060   0.00239   1.91673
   A14        1.92114   0.00097  -0.00360   0.00060  -0.00333   1.91782
   A15        2.03002  -0.00170  -0.00720   0.01703   0.00939   2.03941
   A16        1.85022  -0.00024  -0.00134   0.00207   0.00126   1.85148
   A17        1.75271   0.00193   0.01469   0.02677   0.04130   1.79400
   A18        1.97892  -0.00079  -0.00275  -0.04433  -0.04695   1.93197
   A19        2.05610  -0.00042   0.00188  -0.00391  -0.00201   2.05409
   A20        2.14734  -0.00019  -0.00389   0.00600   0.00213   2.14947
   A21        2.07959   0.00061   0.00179  -0.00184  -0.00004   2.07955
   A22        1.99246  -0.00089  -0.00268   0.00003  -0.00265   1.98981
   A23        1.90234   0.00006   0.00064   0.00295   0.00359   1.90593
   A24        1.93981  -0.00010  -0.00104  -0.00800  -0.00905   1.93076
   A25        1.89604  -0.00008   0.00005   0.00363   0.00367   1.89971
   A26        1.90355  -0.00012   0.00010   0.00063   0.00073   1.90427
   A27        1.88259  -0.00012   0.00050   0.00025   0.00074   1.88333
   A28        1.93834   0.00035  -0.00018   0.00083   0.00065   1.93899
   A29        1.91611  -0.00021   0.00089   0.00212   0.00300   1.91911
   A30        1.85400  -0.00003  -0.00343   0.00417   0.00036   1.85436
   A31        1.97504  -0.00022  -0.00908   0.02173   0.01305   1.98809
   A32        1.90612   0.00089   0.00618   0.01110   0.01804   1.92416
   A33        1.92749   0.00086   0.00027   0.02318   0.02188   1.94937
   A34        1.88242  -0.00130   0.00558  -0.06451  -0.05877   1.82365
   A35        2.03299  -0.00040  -0.00074   0.00389   0.00135   2.03433
   A36        1.94321   0.00003  -0.00117  -0.00527  -0.00617   1.93704
   A37        1.92103   0.00055  -0.00061   0.00848   0.00751   1.92854
   A38        1.90998  -0.00022  -0.00017   0.00226   0.00207   1.91206
   A39        1.86750  -0.00052  -0.00145  -0.00102  -0.00247   1.86503
   A40        1.92497   0.00024   0.00218   0.00335   0.00538   1.93035
   A41        1.89628  -0.00009   0.00126  -0.00793  -0.00638   1.88990
   A42        2.11629   0.00022  -0.00030   0.00497   0.00440   2.12070
   A43        2.07196   0.00030   0.00192  -0.00170   0.00033   2.07229
   A44        2.09450  -0.00052  -0.00164  -0.00303  -0.00455   2.08994
   A45        1.99119  -0.00047  -0.00278  -0.00080  -0.00358   1.98761
   A46        1.74804  -0.00352  -0.01884  -0.04482  -0.06383   1.68421
   A47        1.57257   0.00353   0.02450   0.00129   0.02687   1.59944
   A48        1.39072  -0.00015  -0.00096  -0.00507  -0.00465   1.38607
   A49        2.71636  -0.00016  -0.06174   0.17912   0.11725   2.83361
   A50        1.61107   0.00005   0.01189  -0.01247   0.00675   1.61783
   A51        3.13876  -0.00367  -0.01980  -0.04990  -0.06848   3.07028
   A52        3.24539   0.00047   0.02740  -0.10458  -0.07758   3.16781
    D1        0.98415  -0.00010   0.02170   0.00127   0.02298   1.00713
    D2       -1.14579   0.00034   0.03789  -0.01837   0.01959  -1.12620
    D3        3.07932   0.00052   0.03113  -0.00780   0.02331   3.10263
    D4       -1.11118  -0.00024   0.01890   0.00827   0.02717  -1.08401
    D5        3.04208   0.00020   0.03509  -0.01137   0.02377   3.06585
    D6        0.98400   0.00038   0.02833  -0.00080   0.02750   1.01150
    D7        3.09781  -0.00039   0.01818   0.00471   0.02286   3.12067
    D8        0.96788   0.00005   0.03437  -0.01493   0.01946   0.98734
    D9       -1.09020   0.00023   0.02761  -0.00437   0.02318  -1.06702
   D10        2.28640   0.00071   0.11310  -0.27992  -0.16681   2.11959
   D11        0.25713   0.00042   0.11538  -0.28313  -0.16780   0.08933
   D12       -2.02401   0.00216   0.12904  -0.23542  -0.10629  -2.13030
   D13       -1.85056   0.00047   0.09440  -0.25659  -0.16220  -2.01276
   D14        2.40335   0.00018   0.09668  -0.25980  -0.16319   2.24017
   D15        0.12221   0.00193   0.11035  -0.21209  -0.10168   0.02053
   D16        0.19939  -0.00009   0.10215  -0.27863  -0.17649   0.02290
   D17       -1.82989  -0.00039   0.10443  -0.28183  -0.17747  -2.00736
   D18        2.17216   0.00136   0.11810  -0.23413  -0.11597   2.05619
   D19       -1.22808  -0.00008  -0.03319   0.13329   0.10010  -1.12798
   D20        1.89432   0.00014  -0.04276   0.14895   0.10618   2.00050
   D21        2.90226   0.00083  -0.01870   0.12254   0.10388   3.00614
   D22       -0.25853   0.00105  -0.02827   0.13820   0.10996  -0.14856
   D23        0.83671   0.00065  -0.02564   0.13753   0.11187   0.94858
   D24       -2.32408   0.00087  -0.03521   0.15319   0.11795  -2.20613
   D25        1.58694  -0.00001   0.02861  -0.06147  -0.03244   1.55450
   D26       -1.94240  -0.00006  -0.03567   0.11781   0.08156  -1.86084
   D27       -2.63273   0.00051   0.03780  -0.03500   0.00378  -2.62895
   D28        0.12111   0.00046  -0.02648   0.14428   0.11779   0.23890
   D29       -0.66666   0.00098   0.04324  -0.03485   0.00848  -0.65818
   D30        2.08718   0.00093  -0.02104   0.14443   0.12249   2.20967
   D31       -0.08004   0.00015  -0.00489   0.01612   0.01125  -0.06879
   D32        3.07998  -0.00005   0.00441   0.00100   0.00540   3.08538
   D33        0.98240  -0.00014   0.00151  -0.01205  -0.01055   0.97184
   D34       -1.08549   0.00013   0.00443  -0.01292  -0.00840  -1.09389
   D35        3.11494   0.00004   0.00337  -0.00976  -0.00646   3.10848
   D36       -1.11535  -0.00007   0.00131  -0.01112  -0.00983  -1.12519
   D37        3.09994   0.00020   0.00423  -0.01199  -0.00768   3.09226
   D38        1.01719   0.00011   0.00316  -0.00884  -0.00574   1.01145
   D39        3.09540  -0.00006   0.00074  -0.01232  -0.01160   3.08379
   D40        1.02750   0.00021   0.00366  -0.01319  -0.00945   1.01806
   D41       -1.05525   0.00012   0.00260  -0.01004  -0.00750  -1.06275
   D42        0.49999  -0.00013  -0.00007  -0.02524  -0.02543   0.47456
   D43        2.59974   0.00024  -0.00241  -0.01860  -0.02140   2.57834
   D44       -1.62386  -0.00004  -0.00056  -0.02685  -0.02756  -1.65143
   D45        2.52620   0.00023  -0.00015  -0.01269  -0.01275   2.51345
   D46       -1.65723   0.00059  -0.00249  -0.00605  -0.00872  -1.66595
   D47        0.40235   0.00032  -0.00064  -0.01430  -0.01488   0.38747
   D48       -1.68968  -0.00030   0.01071  -0.07095  -0.06069  -1.75037
   D49        0.41007   0.00006   0.00838  -0.06430  -0.05666   0.35341
   D50        2.46965  -0.00021   0.01022  -0.07256  -0.06282   2.40683
   D51        0.75309   0.00015   0.02939  -0.10994  -0.08043   0.67266
   D52       -2.49229  -0.00032   0.00200  -0.00536  -0.00285  -2.49515
   D53       -1.22912  -0.00038   0.07085  -0.20949  -0.13932  -1.36844
   D54        2.90902   0.00036   0.02419  -0.07368  -0.04911   2.85991
   D55       -0.33636  -0.00010  -0.00321   0.03090   0.02847  -0.30790
   D56        0.92681  -0.00017   0.06565  -0.17323  -0.10800   0.81881
   D57       -1.29245   0.00115   0.03532  -0.08602  -0.05089  -1.34334
   D58        1.74535   0.00068   0.00792   0.01856   0.02669   1.77204
   D59        3.00853   0.00062   0.07678  -0.18557  -0.10978   2.89875
   D60        0.01537   0.00013   0.01116  -0.06431  -0.05282  -0.03744
   D61        3.12542   0.00028   0.01038  -0.05585  -0.04545   3.07997
   D62        0.18492  -0.00014  -0.00443   0.01540   0.01048   0.19540
   D63       -2.55226   0.00000   0.06393  -0.18186  -0.11635  -2.66861
   D64        1.81547   0.00009  -0.01562   0.08855   0.07260   1.88807
   D65       -1.29417  -0.00007  -0.01489   0.07996   0.06507  -1.22910
   D66       -0.29840   0.00006  -0.01297   0.09066   0.07727  -0.22112
   D67        2.87515  -0.00011  -0.01224   0.08206   0.06974   2.94489
   D68       -2.37663   0.00010  -0.01542   0.09152   0.07569  -2.30094
   D69        0.79692  -0.00006  -0.01469   0.08292   0.06816   0.86507
   D70        3.10188  -0.00026  -0.00315   0.02865   0.02568   3.12756
   D71       -0.07086  -0.00010  -0.00390   0.03715   0.03308  -0.03778
         Item               Value     Threshold  Converged?
 Maximum Force            0.003668     0.000450     NO 
 RMS     Force            0.000783     0.000300     NO 
 Maximum Displacement     0.538361     0.001800     NO 
 RMS     Displacement     0.143820     0.001200     NO 
 Predicted change in Energy=-9.236546D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul 21 23:34:13 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.090984    1.885245    1.037084
      2          6           0       -2.705838    0.490139    0.544891
      3          1           0       -2.249059    2.567761    0.967253
      4          1           0       -3.403832    1.820369    2.074055
      5          1           0       -3.914890    2.305196    0.470985
      6          7           0       -1.565917   -0.046346    1.311476
      7          1           0       -1.828687   -0.915948    1.752304
      8          1           0       -1.328018    0.586580    2.061225
      9          6           0       -2.359999    0.504551   -0.935376
     10          1           0       -3.556624   -0.176015    0.664980
     11          8           0       -3.317628    0.806256   -1.783357
     12          1           0       -4.175523    0.933544   -1.373974
     13          8           0       -1.252129    0.266187   -1.358221
     14          1           0        3.035711    0.415631    1.897609
     15          6           0        3.327399    1.217647    1.226501
     16          7           0        1.030801    1.295997    0.323026
     17          1           0        3.213021    2.168015    1.735667
     18          1           0        0.920057    1.768312    1.208565
     19          8           0        1.775244   -0.928695   -0.835190
     20          6           0        2.455412    1.214027   -0.026889
     21          1           0        4.374844    1.099000    0.973469
     22          6           0        2.644060   -0.073011   -0.799871
     23          1           0        0.534844    1.853197   -0.358527
     24          8           0        3.766194   -0.293924   -1.423163
     25          1           0        2.739669    2.043248   -0.670389
     26          1           0        4.395106    0.429498   -1.360040
     27         29           0        0.110634   -0.567225    0.240668
     28         17           0       -0.325078   -2.781726    0.510675
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528696   0.000000
     3  H    1.086067   2.168767   0.000000
     4  H    1.085077   2.143607   1.765532   0.000000
     5  H    1.084272   2.182132   1.757900   1.751020   0.000000
     6  N    2.476321   1.474751   2.723734   2.728385   3.428388
     7  H    3.154618   2.050444   3.595725   3.173647   4.045959
     8  H    2.417323   2.051087   2.443393   2.414831   3.489185
     9  C    2.516199   1.520199   2.808762   3.446396   2.763668
    10  H    2.145710   1.087206   3.054406   2.448344   2.514437
    11  O    3.028279   2.427953   3.436654   3.989422   2.772291
    12  H    2.809832   2.457361   3.444310   3.642921   2.313705
    13  O    3.426401   2.405256   3.420371   4.338874   3.820189
    14  H    6.358982   5.899219   5.781524   6.593340   7.342789
    15  C    6.455788   6.115048   5.743423   6.811100   7.362357
    16  N    4.224477   3.828983   3.576297   4.796566   5.049776
    17  H    6.348894   6.266268   5.530333   6.634614   7.240535
    18  H    4.016407   3.901449   3.277292   4.409966   4.920261
    19  O    5.924850   4.898756   5.627523   6.545525   6.673961
    20  C    5.687274   5.243039   4.995295   6.253988   6.482228
    21  H    7.507384   7.119723   6.784792   7.889199   8.392085
    22  C    6.332449   5.544992   5.834297   6.958545   7.091598
    23  H    3.885278   3.629892   3.165188   4.629439   4.548904
    24  O    7.604109   6.809933   7.077189   8.252881   8.327200
    25  H    6.077577   5.791597   5.276779   6.732329   6.756811
    26  H    7.994182   7.352269   7.357540   8.634291   8.713606
    27  Cu   4.110869   3.023754   3.990515   4.627460   4.950625
    28  Cl   5.450501   4.046516   5.703260   5.753448   6.226162
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.009745   0.000000
     8  H    1.009611   1.613596   0.000000
     9  C    2.445894   3.086054   3.170384   0.000000
    10  H    2.097065   2.171529   2.738199   2.110977   0.000000
    11  O    3.656967   4.205214   4.334468   1.314211   2.648836
    12  H    3.870642   4.324566   4.475407   1.916386   2.402393
    13  O    2.706182   3.377162   3.435261   1.209541   3.098319
    14  H    4.661754   5.045451   4.370139   6.094866   6.732629
    15  C    5.054645   5.604812   4.771573   6.126068   7.046088
    16  N    3.085752   3.887442   3.014737   3.702363   4.829930
    17  H    5.284088   5.910155   4.819539   6.400011   7.243544
    18  H    3.079552   3.880270   2.679059   4.117322   4.910861
    19  O    4.068178   4.436621   4.507273   4.377723   5.589799
    20  C    4.421634   5.104491   4.366721   4.951453   6.209305
    21  H    6.059596   6.568896   5.828243   7.025323   8.039217
    22  C    4.709820   5.218200   4.939467   5.039102   6.372196
    23  H    3.287913   4.208331   3.306021   3.245260   4.680318
    24  O    5.997579   6.463219   6.234359   6.197236   7.615635
    25  H    5.179987   5.957865   5.111719   5.333330   6.808204
    26  H    6.549597   7.087490   6.669623   6.768856   8.227841
    27  Cu   2.056397   2.483469   2.591411   2.938674   3.712393
    28  Cl   3.108579   2.698816   3.841298   4.126934   4.154086
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959053   0.000000
    13  O    2.176855   2.998641   0.000000
    14  H    7.353027   7.935577   5.385938   0.000000
    15  C    7.306495   7.945881   5.343982   1.085678   0.000000
    16  N    4.856494   5.487896   3.016434   2.697038   2.469163
    17  H    7.542367   8.110757   5.755577   1.768761   1.084220
    18  H    5.275900   5.773325   3.682820   2.603943   2.469585
    19  O    5.463187   6.258583   3.296406   3.296085   3.356566
    20  C    6.048095   6.772194   4.051754   2.162839   1.526879
    21  H    8.176791   8.868295   6.147616   1.764739   1.084087
    22  C    6.105905   6.917331   3.950582   2.769217   2.497786
    23  H    4.238840   4.905554   2.590610   3.662114   3.273316
    24  O    7.177790   8.036167   5.049902   3.473413   3.081900
    25  H    6.281695   7.038917   4.423292   3.054733   2.150637
    26  H    7.733525   8.585450   5.649597   3.529933   2.907125
    27  Cu   4.211425   4.819805   2.260120   3.502504   3.808571
    28  Cl   5.204955   5.672836   3.693503   4.841650   5.463330
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.741907   0.000000
    18  H    1.009715   2.386480   0.000000
    19  O    2.616278   4.273889   3.490290   0.000000
    20  C    1.469243   2.142585   2.047168   2.388982   0.000000
    21  H    3.412405   1.753161   3.526869   3.760414   2.167525
    22  C    2.395347   3.431453   3.224357   1.219952   1.513128
    23  H    1.010426   3.414292   1.615974   3.082973   2.051123
    24  O    3.613778   4.042939   4.390821   2.170836   2.437549
    25  H    2.113170   2.455349   2.630028   3.128852   1.087429
    26  H    3.860321   3.742081   4.523950   2.997304   2.480965
    27  Cu   2.079684   4.397882   2.654567   2.014710   2.956760
    28  Cl   4.301330   6.206342   4.768674   3.107479   4.897564
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.741160   0.000000
    23  H    4.133839   2.890304   0.000000
    24  O    2.838052   1.302489   4.023083   0.000000
    25  H    2.503532   2.122371   2.234867   2.661351   0.000000
    26  H    2.427737   1.905903   4.234569   0.960653   2.412525
    27  Cu   4.636463   2.783023   2.529314   4.025686   3.815287
    28  Cl   6.112567   4.227345   4.793484   5.164048   5.836776
                   26         27         28
    26  H    0.000000
    27  Cu   4.681071   0.000000
    28  Cl   6.007634   2.273051   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.01D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.266915   -1.699693   -0.960114
      2          6           0       -2.767694   -0.341990   -0.465810
      3          1           0       -2.474741   -2.441724   -0.922806
      4          1           0       -3.604825   -1.599812   -1.986385
      5          1           0       -4.101857   -2.066282   -0.373489
      6          7           0       -1.615224    0.120582   -1.261252
      7          1           0       -1.827489    1.012147   -1.685090
      8          1           0       -1.445919   -0.518563   -2.024236
      9          6           0       -2.380128   -0.399342    1.003035
     10          1           0       -3.571370    0.384975   -0.553247
     11          8           0       -3.331510   -0.641849    1.876657
     12          1           0       -4.208096   -0.702161    1.492286
     13          8           0       -1.245915   -0.246369    1.394379
     14          1           0        2.921694   -0.663516   -1.991673
     15          6           0        3.174483   -1.492574   -1.337871
     16          7           0        0.905974   -1.416823   -0.365814
     17          1           0        2.976798   -2.425962   -1.852885
     18          1           0        0.735268   -1.869079   -1.252296
     19          8           0        1.842979    0.734291    0.791614
     20          6           0        2.342519   -1.441687   -0.058572
     21          1           0        4.234790   -1.452580   -1.115623
     22          6           0        2.646353   -0.181092    0.721262
     23          1           0        0.391494   -1.945269    0.324849
     24          8           0        3.799461   -0.049005    1.312340
     25          1           0        2.585118   -2.297006    0.567589
     26          1           0        4.372383   -0.814904    1.222827
     27         29           0        0.125507    0.506531   -0.236720
     28         17           0       -0.157061    2.749750   -0.470998
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7320521      0.3436738      0.3005020
 Leave Link  202 at Wed Jul 21 23:34:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.1329741198 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-07
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     131
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    293.073 Ang**2
 GePol: Cavity volume                                =    304.211 Ang**3
 Leave Link  301 at Wed Jul 21 23:34:13 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.97D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   385   385   385   385 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul 21 23:34:14 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul 21 23:34:14 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999757   -0.006806   -0.019728    0.007107 Ang=  -2.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999802    0.018571   -0.006825    0.002193 Ang=   2.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.34D-01
 Max alpha theta=  5.147 degrees.
 Max  beta theta=  5.140 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Leave Link  401 at Wed Jul 21 23:34:15 2021, MaxMem=  4294967296 cpu:        17.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for    498.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.08D-15 for   1585    967.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    138.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.07D-12 for   1657   1654.
 E= -2747.47580066162    
 DIIS: error= 3.41D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47580066162     IErMin= 1 ErrMin= 3.41D-02
 ErrMax= 3.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D+00 BMatP= 1.49D+00
 IDIUse=3 WtCom= 6.59D-01 WtEn= 3.41D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.602 Goal=   None    Shift=    0.000
 Gap=   229.013 Goal=   None    Shift=    0.000
 GapD=  103.602 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=1.33D-02 MaxDP=1.40D+00              OVMax= 6.65D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.65D-03    CP:  1.00D+00
 E= -2747.52399714325     Delta-E=       -0.048196481625 Rises=F Damp=T
 DIIS: error= 1.71D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.52399714325     IErMin= 2 ErrMin= 1.71D-02
 ErrMax= 1.71D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-01 BMatP= 1.49D+00
 IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01
 Coeff-Com: -0.104D+01 0.204D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.858D+00 0.186D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=6.45D-03 MaxDP=6.28D-01 DE=-4.82D-02 OVMax= 2.02D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  9.94D-01  1.95D+00
 E= -2747.58319262668     Delta-E=       -0.059195483433 Rises=F Damp=F
 DIIS: error= 7.89D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58319262668     IErMin= 3 ErrMin= 7.89D-04
 ErrMax= 7.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-03 BMatP= 3.91D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.89D-03
 Coeff-Com: -0.311D+00 0.603D+00 0.709D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.309D+00 0.598D+00 0.711D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.87D-03 MaxDP=3.09D-01 DE=-5.92D-02 OVMax= 7.72D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.60D-04    CP:  1.00D+00  2.15D+00  5.04D-01
 E= -2747.58375015225     Delta-E=       -0.000557525574 Rises=F Damp=F
 DIIS: error= 6.36D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58375015225     IErMin= 4 ErrMin= 6.36D-04
 ErrMax= 6.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 3.03D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.36D-03
 Coeff-Com:  0.163D+00-0.326D+00 0.420D+00 0.743D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.162D+00-0.324D+00 0.417D+00 0.745D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.11D-04 MaxDP=8.71D-02 DE=-5.58D-04 OVMax= 5.47D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.55D-04    CP:  1.00D+00  2.09D+00  7.99D-01  7.36D-01
 E= -2747.58403228107     Delta-E=       -0.000282128812 Rises=F Damp=F
 DIIS: error= 2.66D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58403228107     IErMin= 5 ErrMin= 2.66D-04
 ErrMax= 2.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-05 BMatP= 1.49D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.66D-03
 Coeff-Com:  0.885D-01-0.176D+00 0.168D+00 0.344D+00 0.575D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.883D-01-0.176D+00 0.168D+00 0.343D+00 0.576D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.42D-02 DE=-2.82D-04 OVMax= 2.32D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.35D-05    CP:  1.00D+00  2.10D+00  7.61D-01  8.05D-01  7.67D-01
 E= -2747.58406718229     Delta-E=       -0.000034901225 Rises=F Damp=F
 DIIS: error= 2.36D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58406718229     IErMin= 6 ErrMin= 2.36D-04
 ErrMax= 2.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 8.63D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.36D-03
 Coeff-Com: -0.167D-01 0.336D-01-0.608D-01-0.102D+00 0.191D+00 0.955D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.167D-01 0.335D-01-0.606D-01-0.101D+00 0.190D+00 0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.10D-05 MaxDP=7.09D-03 DE=-3.49D-05 OVMax= 3.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  1.00D+00  2.09D+00  7.80D-01  7.99D-01  9.09D-01
                    CP:  1.35D+00
 E= -2747.58410531950     Delta-E=       -0.000038137214 Rises=F Damp=F
 DIIS: error= 2.08D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58410531950     IErMin= 7 ErrMin= 2.08D-04
 ErrMax= 2.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.77D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
 Coeff-Com: -0.412D-01 0.821D-01-0.883D-01-0.174D+00-0.148D+00 0.383D+00
 Coeff-Com:  0.987D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.411D-01 0.820D-01-0.881D-01-0.174D+00-0.148D+00 0.382D+00
 Coeff:      0.987D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.84D-02 DE=-3.81D-05 OVMax= 4.49D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.45D-05    CP:  1.00D+00  2.10D+00  7.54D-01  8.29D-01  1.04D+00
                    CP:  1.92D+00  1.43D+00
 E= -2747.58414047821     Delta-E=       -0.000035158704 Rises=F Damp=F
 DIIS: error= 1.75D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58414047821     IErMin= 8 ErrMin= 1.75D-04
 ErrMax= 1.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 1.67D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
 Coeff-Com:  0.159D-01-0.320D-01 0.535D-01 0.909D-01-0.117D+00-0.760D+00
 Coeff-Com: -0.104D+00 0.185D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.159D-01-0.319D-01 0.534D-01 0.908D-01-0.117D+00-0.758D+00
 Coeff:     -0.104D+00 0.185D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-04 MaxDP=2.55D-02 DE=-3.52D-05 OVMax= 8.00D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.00D+00  2.11D+00  7.24D-01  8.67D-01  1.24D+00
                    CP:  2.67D+00  2.30D+00  2.93D+00
 E= -2747.58418818433     Delta-E=       -0.000047706119 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58418818433     IErMin= 9 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 1.07D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
 Coeff-Com:  0.525D-01-0.105D+00 0.120D+00 0.229D+00 0.115D+00-0.797D+00
 Coeff-Com: -0.110D+01 0.881D+00 0.161D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.525D-01-0.105D+00 0.120D+00 0.229D+00 0.114D+00-0.796D+00
 Coeff:     -0.110D+01 0.880D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=3.84D-02 DE=-4.77D-05 OVMax= 1.11D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.07D-05    CP:  1.01D+00  2.13D+00  6.81D-01  9.51D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00
 E= -2747.58422490037     Delta-E=       -0.000036716041 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58422490037     IErMin=10 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 5.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-01-0.270D-01 0.248D-01 0.521D-01 0.749D-01-0.269D-01
 Coeff-Com: -0.370D+00-0.288D+00 0.600D+00 0.947D+00
 Coeff:      0.136D-01-0.270D-01 0.248D-01 0.521D-01 0.749D-01-0.269D-01
 Coeff:     -0.370D+00-0.288D+00 0.600D+00 0.947D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.04D-05 MaxDP=1.36D-02 DE=-3.67D-05 OVMax= 3.84D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.51D-06    CP:  1.01D+00  2.14D+00  6.65D-01  9.84D-01  1.42D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00  1.43D+00
 E= -2747.58422912678     Delta-E=       -0.000004226410 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58422912678     IErMin=11 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.490D-02 0.980D-02-0.125D-01-0.234D-01 0.706D-03 0.107D+00
 Coeff-Com:  0.881D-01-0.191D+00-0.111D+00 0.181D+00 0.955D+00
 Coeff:     -0.490D-02 0.980D-02-0.125D-01-0.234D-01 0.706D-03 0.107D+00
 Coeff:      0.881D-01-0.191D+00-0.111D+00 0.181D+00 0.955D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=3.39D-03 DE=-4.23D-06 OVMax= 7.78D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.52D-06    CP:  1.01D+00  2.14D+00  6.60D-01  9.91D-01  1.44D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00  1.51D+00
                    CP:  1.10D+00
 E= -2747.58422956624     Delta-E=       -0.000000439461 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58422956624     IErMin=12 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 2.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-02 0.604D-02-0.598D-02-0.135D-01-0.692D-02 0.186D-01
 Coeff-Com:  0.804D-01-0.218D-02-0.116D+00-0.101D+00 0.263D+00 0.880D+00
 Coeff:     -0.303D-02 0.604D-02-0.598D-02-0.135D-01-0.692D-02 0.186D-01
 Coeff:      0.804D-01-0.218D-02-0.116D+00-0.101D+00 0.263D+00 0.880D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.71D-06 MaxDP=3.27D-04 DE=-4.39D-07 OVMax= 3.27D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.59D-06    CP:  1.01D+00  2.14D+00  6.61D-01  9.90D-01  1.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.68D+00  1.54D+00
                    CP:  1.25D+00  1.46D+00
 E= -2747.58422976536     Delta-E=       -0.000000199120 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58422976536     IErMin=13 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-08 BMatP= 1.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-02-0.396D-02 0.535D-02 0.902D-02 0.150D-02-0.536D-01
 Coeff-Com: -0.294D-01 0.892D-01 0.366D-01-0.919D-01-0.413D+00 0.163D+00
 Coeff-Com:  0.128D+01
 Coeff:      0.198D-02-0.396D-02 0.535D-02 0.902D-02 0.150D-02-0.536D-01
 Coeff:     -0.294D-01 0.892D-01 0.366D-01-0.919D-01-0.413D+00 0.163D+00
 Coeff:      0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.71D-06 MaxDP=1.03D-03 DE=-1.99D-07 OVMax= 3.79D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.94D-06    CP:  1.01D+00  2.14D+00  6.61D-01  9.88D-01  1.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00  1.57D+00
                    CP:  1.36D+00  2.31D+00  2.48D+00
 E= -2747.58423000424     Delta-E=       -0.000000238876 Rises=F Damp=F
 DIIS: error= 1.16D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58423000424     IErMin=14 ErrMin= 1.16D-05
 ErrMax= 1.16D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-08 BMatP= 8.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-02-0.389D-02 0.375D-02 0.933D-02 0.169D-02-0.106D-01
 Coeff-Com: -0.551D-01 0.152D-01 0.714D-01 0.515D-01-0.255D+00-0.746D+00
 Coeff-Com:  0.153D+00 0.176D+01
 Coeff:      0.195D-02-0.389D-02 0.375D-02 0.933D-02 0.169D-02-0.106D-01
 Coeff:     -0.551D-01 0.152D-01 0.714D-01 0.515D-01-0.255D+00-0.746D+00
 Coeff:      0.153D+00 0.176D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=3.09D-03 DE=-2.39D-07 OVMax= 5.92D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.59D-06    CP:  1.01D+00  2.14D+00  6.59D-01  9.87D-01  1.51D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.86D+00  1.61D+00
                    CP:  1.39D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58423029492     Delta-E=       -0.000000290687 Rises=F Damp=F
 DIIS: error= 7.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58423029492     IErMin=15 ErrMin= 7.16D-06
 ErrMax= 7.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-08 BMatP= 5.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.210D-02-0.355D-02-0.378D-02-0.397D-02 0.490D-01
 Coeff-Com: -0.280D-03-0.667D-01-0.239D-02 0.974D-01 0.198D+00-0.658D+00
 Coeff-Com: -0.109D+01 0.123D+01 0.126D+01
 Coeff:     -0.105D-02 0.210D-02-0.355D-02-0.378D-02-0.397D-02 0.490D-01
 Coeff:     -0.280D-03-0.667D-01-0.239D-02 0.974D-01 0.198D+00-0.658D+00
 Coeff:     -0.109D+01 0.123D+01 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.15D-05 MaxDP=3.38D-03 DE=-2.91D-07 OVMax= 6.78D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.02D-06    CP:  1.01D+00  2.14D+00  6.56D-01  9.86D-01  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.65D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.65D+00
 E= -2747.58423046395     Delta-E=       -0.000000169030 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58423046395     IErMin=16 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 3.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-02 0.227D-02-0.279D-02-0.463D-02-0.324D-02 0.234D-01
 Coeff-Com:  0.180D-01-0.267D-01-0.270D-01 0.136D-01 0.151D+00-0.104D-01
 Coeff-Com: -0.439D+00-0.604D-01 0.457D+00 0.911D+00
 Coeff:     -0.114D-02 0.227D-02-0.279D-02-0.463D-02-0.324D-02 0.234D-01
 Coeff:      0.180D-01-0.267D-01-0.270D-01 0.136D-01 0.151D+00-0.104D-01
 Coeff:     -0.439D+00-0.604D-01 0.457D+00 0.911D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=7.23D-04 DE=-1.69D-07 OVMax= 1.95D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  1.01D+00  2.14D+00  6.56D-01  9.86D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.27D+00
 E= -2747.58423047753     Delta-E=       -0.000000013573 Rises=F Damp=F
 DIIS: error= 4.25D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58423047753     IErMin=17 ErrMin= 4.25D-07
 ErrMax= 4.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.56D-10 BMatP= 4.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-03 0.454D-03-0.449D-03-0.897D-03-0.898D-03 0.964D-03
 Coeff-Com:  0.527D-02 0.188D-02-0.906D-02-0.959D-02 0.213D-01 0.110D+00
 Coeff-Com:  0.369D-01-0.228D+00-0.713D-01 0.272D+00 0.872D+00
 Coeff:     -0.227D-03 0.454D-03-0.449D-03-0.897D-03-0.898D-03 0.964D-03
 Coeff:      0.527D-02 0.188D-02-0.906D-02-0.959D-02 0.213D-01 0.110D+00
 Coeff:      0.369D-01-0.228D+00-0.713D-01 0.272D+00 0.872D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=3.79D-04 DE=-1.36D-08 OVMax= 3.56D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.49D-07    CP:  1.01D+00  2.14D+00  6.55D-01  9.87D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.50D+00
 E= -2747.58423047840     Delta-E=       -0.000000000872 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58423047840     IErMin=18 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 8.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-03-0.293D-03 0.341D-03 0.691D-03 0.672D-04-0.276D-02
 Coeff-Com: -0.278D-02 0.459D-02 0.287D-02-0.313D-02-0.206D-01 0.173D-01
 Coeff-Com:  0.760D-01-0.178D-01-0.871D-01-0.131D+00 0.914D-01 0.107D+01
 Coeff:      0.147D-03-0.293D-03 0.341D-03 0.691D-03 0.672D-04-0.276D-02
 Coeff:     -0.278D-02 0.459D-02 0.287D-02-0.313D-02-0.206D-01 0.173D-01
 Coeff:      0.760D-01-0.178D-01-0.871D-01-0.131D+00 0.914D-01 0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.77D-07 MaxDP=1.98D-04 DE=-8.72D-10 OVMax= 8.49D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  1.01D+00  2.14D+00  6.55D-01  9.87D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  1.63D+00  1.56D+00
 E= -2747.58423047850     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 5.74D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58423047850     IErMin=19 ErrMin= 5.74D-08
 ErrMax= 5.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-04-0.538D-04 0.486D-04 0.144D-03-0.450D-04-0.195D-04
 Coeff-Com: -0.817D-03 0.229D-03 0.111D-02 0.476D-03-0.429D-02-0.140D-01
 Coeff-Com: -0.247D-02 0.309D-01 0.861D-02-0.422D-01-0.120D+00 0.615D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.270D-04-0.538D-04 0.486D-04 0.144D-03-0.450D-04-0.195D-04
 Coeff:     -0.817D-03 0.229D-03 0.111D-02 0.476D-03-0.429D-02-0.140D-01
 Coeff:     -0.247D-02 0.309D-01 0.861D-02-0.422D-01-0.120D+00 0.615D-01
 Coeff:      0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=3.11D-05 DE=-1.03D-10 OVMax= 2.54D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.58D-08    CP:  1.01D+00  2.14D+00  6.55D-01  9.87D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.66D+00  1.75D+00  1.48D+00
 E= -2747.58423047852     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.23D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58423047852     IErMin=20 ErrMin= 2.23D-08
 ErrMax= 2.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.310D-04-0.357D-04-0.675D-04-0.245D-04 0.291D-03
 Coeff-Com:  0.273D-03-0.402D-03-0.295D-03 0.195D-03 0.172D-02-0.228D-02
 Coeff-Com: -0.768D-02 0.357D-02 0.908D-02 0.107D-01-0.174D-01-0.996D-01
 Coeff-Com:  0.891D-01 0.101D+01
 Coeff:     -0.155D-04 0.310D-04-0.357D-04-0.675D-04-0.245D-04 0.291D-03
 Coeff:      0.273D-03-0.402D-03-0.295D-03 0.195D-03 0.172D-02-0.228D-02
 Coeff:     -0.768D-02 0.357D-02 0.908D-02 0.107D-01-0.174D-01-0.996D-01
 Coeff:      0.891D-01 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.16D-08 MaxDP=2.05D-05 DE=-1.91D-11 OVMax= 5.55D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58423047858     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58423047858     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 1.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-08 0.245D-05-0.951D-05 0.382D-04-0.809D-04 0.811D-04
 Coeff-Com: -0.282D-04-0.723D-04-0.862D-05 0.587D-03 0.262D-02 0.107D-02
 Coeff-Com: -0.595D-02-0.238D-02 0.739D-02 0.243D-01-0.584D-02-0.212D+00
 Coeff-Com: -0.477D-02 0.120D+01
 Coeff:      0.662D-08 0.245D-05-0.951D-05 0.382D-04-0.809D-04 0.811D-04
 Coeff:     -0.282D-04-0.723D-04-0.862D-05 0.587D-03 0.262D-02 0.107D-02
 Coeff:     -0.595D-02-0.238D-02 0.739D-02 0.243D-01-0.584D-02-0.212D+00
 Coeff:     -0.477D-02 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.56D-08 MaxDP=6.34D-06 DE=-6.09D-11 OVMax= 5.32D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  1.00D+00
 E= -2747.58423047850     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 1.82D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58423047858     IErMin=20 ErrMin= 1.82D-08
 ErrMax= 1.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 6.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.430D-06 0.514D-06-0.578D-05-0.276D-04 0.654D-05 0.732D-04
 Coeff-Com: -0.391D-04-0.905D-04-0.200D-03 0.106D-02 0.195D-02-0.172D-02
 Coeff-Com: -0.266D-02-0.190D-02 0.678D-02 0.264D-01-0.443D-01-0.317D+00
 Coeff-Com:  0.676D-01 0.126D+01
 Coeff:      0.430D-06 0.514D-06-0.578D-05-0.276D-04 0.654D-05 0.732D-04
 Coeff:     -0.391D-04-0.905D-04-0.200D-03 0.106D-02 0.195D-02-0.172D-02
 Coeff:     -0.266D-02-0.190D-02 0.678D-02 0.264D-01-0.443D-01-0.317D+00
 Coeff:      0.676D-01 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.67D-06 DE= 7.73D-11 OVMax= 5.37D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.49D-09    CP:  1.00D+00  1.28D+00
 E= -2747.58423047846     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.47D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58423047858     IErMin=20 ErrMin= 1.47D-08
 ErrMax= 1.47D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.503D-05-0.175D-04 0.219D-04-0.331D-04 0.333D-04 0.231D-04
 Coeff-Com: -0.119D-04-0.255D-03-0.103D-02-0.349D-03 0.239D-02 0.906D-03
 Coeff-Com: -0.314D-02-0.102D-01 0.122D-02 0.877D-01 0.209D-01-0.498D+00
 Coeff-Com: -0.451D-01 0.144D+01
 Coeff:      0.503D-05-0.175D-04 0.219D-04-0.331D-04 0.333D-04 0.231D-04
 Coeff:     -0.119D-04-0.255D-03-0.103D-02-0.349D-03 0.239D-02 0.906D-03
 Coeff:     -0.314D-02-0.102D-01 0.122D-02 0.877D-01 0.209D-01-0.498D+00
 Coeff:     -0.451D-01 0.144D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=9.51D-07 DE= 4.55D-11 OVMax= 5.47D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.10D-09    CP:  1.00D+00  1.20D+00  1.83D+00
 E= -2747.58423047851     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58423047858     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-14 BMatP= 1.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.310D-05 0.115D-04-0.492D-05-0.405D-04 0.316D-04 0.566D-04
 Coeff-Com:  0.633D-04-0.701D-03-0.958D-03 0.121D-02 0.132D-02 0.244D-03
 Coeff-Com: -0.390D-02-0.860D-02 0.318D-01 0.122D+00-0.926D-01-0.480D+00
 Coeff-Com:  0.938D-01 0.134D+01
 Coeff:      0.310D-05 0.115D-04-0.492D-05-0.405D-04 0.316D-04 0.566D-04
 Coeff:      0.633D-04-0.701D-03-0.958D-03 0.121D-02 0.132D-02 0.244D-03
 Coeff:     -0.390D-02-0.860D-02 0.318D-01 0.122D+00-0.926D-01-0.480D+00
 Coeff:      0.938D-01 0.134D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.64D-09 MaxDP=1.68D-06 DE=-5.55D-11 OVMax= 4.55D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.59D-09    CP:  1.00D+00  1.18D+00  1.93D+00  2.04D+00
 E= -2747.58423047854     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 8.34D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58423047858     IErMin=20 ErrMin= 8.34D-09
 ErrMax= 8.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 7.38D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04 0.103D-04 0.309D-05-0.525D-05-0.234D-05 0.514D-04
 Coeff-Com:  0.733D-04-0.110D-03-0.200D-03 0.330D-04 0.623D-03 0.157D-02
 Coeff-Com: -0.585D-03-0.154D-01 0.621D-02 0.143D+00-0.226D-01-0.631D+00
 Coeff-Com:  0.158D+00 0.136D+01
 Coeff:     -0.103D-04 0.103D-04 0.309D-05-0.525D-05-0.234D-05 0.514D-04
 Coeff:      0.733D-04-0.110D-03-0.200D-03 0.330D-04 0.623D-03 0.157D-02
 Coeff:     -0.585D-03-0.154D-01 0.621D-02 0.143D+00-0.226D-01-0.631D+00
 Coeff:      0.158D+00 0.136D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.21D-09 MaxDP=9.66D-07 DE=-2.73D-11 OVMax= 4.15D-07

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.58423048     A.U. after   25 cycles
            NFock= 25  Conv=0.92D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739162049953D+03 PE=-9.647280705589D+03 EE= 2.590401451038D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Jul 21 23:38:04 2021, MaxMem=  4294967296 cpu:      3615.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12130744D+03


 **** Warning!!: The largest beta MO coefficient is  0.11517375D+03

 Leave Link  801 at Wed Jul 21 23:38:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul 21 23:38:05 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul 21 23:38:05 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul 21 23:42:37 2021, MaxMem=  4294967296 cpu:      4301.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.13D+00 4.99D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-01 1.87D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 5.05D-03 8.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 5.28D-05 8.68D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.69D-07 4.67D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.65D-09 5.13D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 4.20D-11 4.64D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-13 2.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 7.05D-15 6.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.84 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 00:00:37 2021, MaxMem=  4294967296 cpu:     17250.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Jul 22 00:00:47 2021, MaxMem=  4294967296 cpu:       158.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 00:00:47 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 00:04:25 2021, MaxMem=  4294967296 cpu:      3453.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.42868787D-01-6.40339996D+00-2.40550568D+00
 Polarizability= 1.71995648D+02-3.43730999D+00 1.55667592D+02
                 4.59388679D+00 1.82560908D+00 1.36845587D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000342395    0.000452215    0.000411685
      2        6          -0.000155797    0.000124524    0.000178083
      3        1          -0.000094245    0.000241359   -0.000120502
      4        1           0.000066962   -0.000012339   -0.000294207
      5        1          -0.000054319   -0.000453929   -0.000206617
      6        7          -0.000176138   -0.000418950   -0.000335145
      7        1          -0.000051763    0.000158955    0.000176057
      8        1          -0.000171511   -0.000094189    0.000506395
      9        6          -0.000376431   -0.000038583    0.000086801
     10        1           0.000344009   -0.000024373    0.000106105
     11        8           0.000094036   -0.000104670   -0.000130568
     12        1          -0.000177210    0.000390001    0.000049891
     13        8          -0.000372704   -0.000780649   -0.000634827
     14        1           0.000494837    0.000205718    0.000371810
     15        6           0.000253385   -0.000629456   -0.000687715
     16        7           0.000535140   -0.000290677    0.000377993
     17        1          -0.000021262    0.000145681    0.000267245
     18        1           0.000103217    0.000150357   -0.000352080
     19        8           0.000543273    0.000397320    0.000084453
     20        6          -0.000648651   -0.000568448    0.000196021
     21        1           0.000164871   -0.000032835    0.000484338
     22        6           0.000186906    0.000000561   -0.000121233
     23        1           0.000322226    0.000312771   -0.000301815
     24        8          -0.000036280    0.000406528    0.000287488
     25        1           0.000053989   -0.000309219    0.000264984
     26        1          -0.000489726    0.000038317   -0.000517822
     27       29          -0.000145358    0.000727297    0.000217462
     28       17           0.000150938    0.000006712   -0.000364281
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000780649 RMS     0.000326703
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 00:04:25 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001641331 RMS     0.000476649
 Search for a local minimum.
 Step number  16 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47665D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  8.30D-04 DEPred=-9.24D-05 R=-8.99D+00
 Trust test=-8.99D+00 RLast= 1.23D+00 DXMaxT set to 2.12D-01
 ITU= -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.86602.
 Iteration  1 RMS(Cart)=  0.20401315 RMS(Int)=  0.02108730
 Iteration  2 RMS(Cart)=  0.05270102 RMS(Int)=  0.00090465
 Iteration  3 RMS(Cart)=  0.00137705 RMS(Int)=  0.00040187
 Iteration  4 RMS(Cart)=  0.00000084 RMS(Int)=  0.00040187
 ITry= 1 IFail=0 DXMaxC= 7.48D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88882   0.00026  -0.00103   0.00000  -0.00103   2.88779
    R2        2.05237   0.00009  -0.00124   0.00000  -0.00124   2.05113
    R3        2.05050  -0.00030  -0.00063   0.00000  -0.00063   2.04987
    R4        2.04898  -0.00002  -0.00019   0.00000  -0.00019   2.04879
    R5        2.78687   0.00103  -0.00249   0.00000  -0.00249   2.78439
    R6        2.87276   0.00040  -0.00208   0.00000  -0.00208   2.87068
    R7        2.05452  -0.00024  -0.00084   0.00000  -0.00084   2.05368
    R8        1.90814  -0.00005   0.00166   0.00000   0.00166   1.90980
    R9        1.90789   0.00029   0.00077   0.00000   0.00077   1.90866
   R10        3.88603   0.00096  -0.00248   0.00000  -0.00248   3.88355
   R11        2.48350   0.00017  -0.00146   0.00000  -0.00146   2.48204
   R12        2.28570   0.00003   0.00106   0.00000   0.00106   2.28676
   R13        1.81235   0.00023   0.00074   0.00000   0.00074   1.81309
   R14        2.05163  -0.00006  -0.00013   0.00000  -0.00013   2.05150
   R15        2.04888   0.00026   0.00065   0.00000   0.00065   2.04953
   R16        2.88538   0.00085   0.00228   0.00000   0.00228   2.88766
   R17        2.04863   0.00005   0.00019   0.00000   0.00019   2.04882
   R18        1.90809  -0.00025   0.00020   0.00000   0.00020   1.90828
   R19        2.77647   0.00005   0.00209   0.00000   0.00187   2.77834
   R20        1.90943   0.00022   0.00038   0.00000   0.00038   1.90980
   R21        3.93003   0.00044   0.01237   0.00000   0.01279   3.94282
   R22        2.30538  -0.00051  -0.00093   0.00000  -0.00120   2.30418
   R23        3.80725   0.00028  -0.00339   0.00000  -0.00311   3.80414
   R24        2.85940  -0.00066  -0.00178   0.00000  -0.00228   2.85711
   R25        2.05494  -0.00038  -0.00157   0.00000  -0.00157   2.05337
   R26        2.46135  -0.00042  -0.00109   0.00000  -0.00109   2.46026
   R27        1.81537  -0.00034  -0.00035   0.00000  -0.00035   1.81502
   R28        4.29544  -0.00008   0.02489   0.00000   0.02489   4.32034
    A1        1.93639   0.00043   0.00514   0.00000   0.00514   1.94153
    A2        1.90262   0.00007   0.00377   0.00000   0.00377   1.90640
    A3        1.95715  -0.00083  -0.01303   0.00000  -0.01304   1.94411
    A4        1.89919  -0.00004   0.00130   0.00000   0.00131   1.90050
    A5        1.88819   0.00013   0.00073   0.00000   0.00073   1.88892
    A6        1.87866   0.00024   0.00226   0.00000   0.00226   1.88093
    A7        1.93839   0.00033   0.00273   0.00000   0.00277   1.94116
    A8        1.94140  -0.00031  -0.01828   0.00000  -0.01827   1.92313
    A9        1.90335   0.00006  -0.00140   0.00000  -0.00141   1.90194
   A10        1.91108   0.00082  -0.01051   0.00000  -0.01050   1.90058
   A11        1.90134  -0.00046   0.00899   0.00000   0.00899   1.91034
   A12        1.86648  -0.00048   0.01939   0.00000   0.01938   1.88585
   A13        1.91673  -0.00118   0.00112   0.00000   0.00116   1.91789
   A14        1.91782   0.00022  -0.00180   0.00000  -0.00180   1.91602
   A15        2.03941   0.00164  -0.01749   0.00000  -0.01747   2.02194
   A16        1.85148   0.00001  -0.00282   0.00000  -0.00284   1.84863
   A17        1.79400   0.00017  -0.01666   0.00000  -0.01664   1.77736
   A18        1.93197  -0.00103   0.03709   0.00000   0.03707   1.96905
   A19        2.05409  -0.00040   0.00419   0.00000   0.00419   2.05828
   A20        2.14947   0.00089  -0.00690   0.00000  -0.00689   2.14258
   A21        2.07955  -0.00049   0.00236   0.00000   0.00237   2.08192
   A22        1.98981   0.00018  -0.00119   0.00000  -0.00119   1.98862
   A23        1.90593  -0.00040  -0.00228   0.00000  -0.00228   1.90365
   A24        1.93076   0.00080   0.00648   0.00000   0.00648   1.93724
   A25        1.89971  -0.00064  -0.00312   0.00000  -0.00312   1.89659
   A26        1.90427  -0.00010  -0.00050   0.00000  -0.00050   1.90378
   A27        1.88333  -0.00026   0.00000   0.00000   0.00000   1.88334
   A28        1.93899   0.00056  -0.00080   0.00000  -0.00080   1.93819
   A29        1.91911  -0.00004  -0.00145   0.00000  -0.00147   1.91765
   A30        1.85436  -0.00002  -0.00477   0.00000  -0.00470   1.84966
   A31        1.98809   0.00004  -0.02311   0.00000  -0.02346   1.96463
   A32        1.92416  -0.00036  -0.00759   0.00000  -0.00790   1.91626
   A33        1.94937   0.00004  -0.01860   0.00000  -0.01787   1.93151
   A34        1.82365   0.00032   0.05815   0.00000   0.05810   1.88174
   A35        2.03433   0.00035  -0.00213   0.00000  -0.00129   2.03305
   A36        1.93704   0.00068   0.00383   0.00000   0.00386   1.94090
   A37        1.92854  -0.00016  -0.00730   0.00000  -0.00702   1.92152
   A38        1.91206  -0.00015  -0.00202   0.00000  -0.00207   1.90999
   A39        1.86503  -0.00004   0.00026   0.00000   0.00000   1.86503
   A40        1.93035  -0.00032  -0.00182   0.00000  -0.00175   1.92860
   A41        1.88990  -0.00003   0.00716   0.00000   0.00707   1.89697
   A42        2.12070   0.00002  -0.00420   0.00000  -0.00431   2.11639
   A43        2.07229   0.00018   0.00221   0.00000   0.00226   2.07456
   A44        2.08994  -0.00020   0.00181   0.00000   0.00187   2.09181
   A45        1.98761  -0.00009  -0.00051   0.00000  -0.00051   1.98710
   A46        1.68421   0.00098   0.03078   0.00000   0.03166   1.71588
   A47        1.59944  -0.00045   0.00858   0.00000   0.00960   1.60904
   A48        1.38607  -0.00042   0.00278   0.00000   0.00191   1.38798
   A49        2.83361  -0.00084  -0.18181   0.00000  -0.18164   2.65197
   A50        1.61783   0.00000   0.00961   0.00000   0.00566   1.62349
   A51        3.07028   0.00056   0.03356   0.00000   0.03357   3.10385
   A52        3.16781   0.00028   0.10280   0.00000   0.10290   3.27071
    D1        1.00713   0.00064   0.00832   0.00000   0.00831   1.01544
    D2       -1.12620  -0.00043   0.03230   0.00000   0.03230  -1.09390
    D3        3.10263   0.00032   0.02029   0.00000   0.02029   3.12292
    D4       -1.08401   0.00038   0.00105   0.00000   0.00105  -1.08296
    D5        3.06585  -0.00069   0.02503   0.00000   0.02503   3.09088
    D6        1.01150   0.00005   0.01302   0.00000   0.01303   1.02452
    D7        3.12067   0.00055   0.00385   0.00000   0.00384   3.12451
    D8        0.98734  -0.00052   0.02783   0.00000   0.02783   1.01517
    D9       -1.06702   0.00022   0.01582   0.00000   0.01582  -1.05119
   D10        2.11959   0.00004   0.29152   0.00000   0.29151   2.41110
   D11        0.08933   0.00058   0.29533   0.00000   0.29533   0.38466
   D12       -2.13030   0.00045   0.25983   0.00000   0.25983  -1.87048
   D13       -2.01276   0.00044   0.26321   0.00000   0.26321  -1.74955
   D14        2.24017   0.00099   0.26703   0.00000   0.26703   2.50720
   D15        0.02053   0.00085   0.23153   0.00000   0.23153   0.25206
   D16        0.02290   0.00006   0.28567   0.00000   0.28567   0.30857
   D17       -2.00736   0.00060   0.28948   0.00000   0.28948  -1.71788
   D18        2.05619   0.00047   0.25398   0.00000   0.25398   2.31017
   D19       -1.12798   0.00069  -0.12983   0.00000  -0.12985  -1.25784
   D20        2.00050   0.00101  -0.14754   0.00000  -0.14756   1.85293
   D21        3.00614  -0.00010  -0.11428   0.00000  -0.11427   2.89187
   D22       -0.14856   0.00022  -0.13199   0.00000  -0.13198  -0.28054
   D23        0.94858   0.00028  -0.13022   0.00000  -0.13021   0.81837
   D24       -2.20613   0.00061  -0.14793   0.00000  -0.14792  -2.35405
   D25        1.55450   0.00157   0.06529   0.00000   0.06494   1.61944
   D26       -1.86084   0.00088  -0.11701   0.00000  -0.11663  -1.97746
   D27       -2.62895   0.00113   0.04587   0.00000   0.04548  -2.58347
   D28        0.23890   0.00044  -0.13643   0.00000  -0.13609   0.10281
   D29       -0.65818   0.00081   0.04888   0.00000   0.04852  -0.60967
   D30        2.20967   0.00012  -0.13343   0.00000  -0.13305   2.07661
   D31       -0.06879   0.00044  -0.01610   0.00000  -0.01609  -0.08488
   D32        3.08538   0.00012   0.00106   0.00000   0.00106   3.08643
   D33        0.97184   0.00006   0.01111   0.00000   0.01104   0.98288
   D34       -1.09389  -0.00021   0.01304   0.00000   0.01309  -1.08081
   D35        3.10848   0.00002   0.00997   0.00000   0.00999   3.11847
   D36       -1.12519   0.00013   0.01022   0.00000   0.01015  -1.11504
   D37        3.09226  -0.00015   0.01215   0.00000   0.01220   3.10446
   D38        1.01145   0.00008   0.00908   0.00000   0.00910   1.02055
   D39        3.08379   0.00017   0.01101   0.00000   0.01094   3.09474
   D40        1.01806  -0.00010   0.01294   0.00000   0.01299   1.03105
   D41       -1.06275   0.00013   0.00987   0.00000   0.00990  -1.05286
   D42        0.47456   0.00015   0.02193   0.00000   0.02200   0.49656
   D43        2.57834   0.00033   0.01541   0.00000   0.01568   2.59402
   D44       -1.65143   0.00010   0.02314   0.00000   0.02320  -1.62823
   D45        2.51345  -0.00010   0.01084   0.00000   0.01080   2.52426
   D46       -1.66595   0.00007   0.00432   0.00000   0.00448  -1.66147
   D47        0.38747  -0.00016   0.01205   0.00000   0.01200   0.39947
   D48       -1.75037   0.00009   0.06648   0.00000   0.06666  -1.68372
   D49        0.35341   0.00027   0.05996   0.00000   0.06033   0.41374
   D50        2.40683   0.00003   0.06770   0.00000   0.06785   2.47468
   D51        0.67266   0.00026   0.10787   0.00000   0.10760   0.78026
   D52       -2.49515  -0.00002   0.00507   0.00000   0.00470  -2.49045
   D53       -1.36844  -0.00010   0.21278   0.00000   0.21357  -1.15487
   D54        2.85991   0.00028   0.07398   0.00000   0.07373   2.93364
   D55       -0.30790   0.00000  -0.02882   0.00000  -0.02916  -0.33706
   D56        0.81881  -0.00008   0.17889   0.00000   0.17971   0.99852
   D57       -1.34334   0.00007   0.08999   0.00000   0.08978  -1.25355
   D58        1.77204  -0.00021  -0.01281   0.00000  -0.01311   1.75893
   D59        2.89875  -0.00029   0.19491   0.00000   0.19576   3.09451
   D60       -0.03744   0.00048   0.06026   0.00000   0.06007   0.02263
   D61        3.07997   0.00065   0.05285   0.00000   0.05279   3.13275
   D62        0.19540  -0.00023  -0.01483   0.00000  -0.01458   0.18082
   D63       -2.66861   0.00052   0.18389   0.00000   0.18355  -2.48506
   D64        1.88807   0.00021  -0.08319   0.00000  -0.08307   1.80500
   D65       -1.22910   0.00003  -0.07571   0.00000  -0.07572  -1.30482
   D66       -0.22112  -0.00050  -0.08379   0.00000  -0.08372  -0.30484
   D67        2.94489  -0.00068  -0.07631   0.00000  -0.07637   2.86852
   D68       -2.30094  -0.00008  -0.08560   0.00000  -0.08543  -2.38637
   D69        0.86507  -0.00026  -0.07813   0.00000  -0.07808   0.78699
   D70        3.12756  -0.00061  -0.02633   0.00000  -0.02639   3.10117
   D71       -0.03778  -0.00044  -0.03372   0.00000  -0.03366  -0.07144
         Item               Value     Threshold  Converged?
 Maximum Force            0.001641     0.000450     NO 
 RMS     Force            0.000477     0.000300     NO 
 Maximum Displacement     0.748003     0.001800     NO 
 RMS     Displacement     0.237356     0.001200     NO 
 Predicted change in Energy=-4.320044D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 00:04:25 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.950372    1.997968    0.812235
      2          6           0       -2.745515    0.507269    0.545588
      3          1           0       -2.055599    2.565959    0.577967
      4          1           0       -3.194616    2.143371    1.859074
      5          1           0       -3.768773    2.396212    0.223124
      6          7           0       -1.617801   -0.024867    1.330507
      7          1           0       -1.859599   -0.929927    1.709660
      8          1           0       -1.444012    0.571634    2.126826
      9          6           0       -2.472523    0.271347   -0.930040
     10          1           0       -3.654289   -0.027046    0.809568
     11          8           0       -3.472177    0.410430   -1.770560
     12          1           0       -4.315784    0.582410   -1.347141
     13          8           0       -1.374555   -0.005677   -1.356741
     14          1           0        3.090559    0.115142    1.817822
     15          6           0        3.392680    1.008880    1.280703
     16          7           0        1.066880    1.371315    0.518341
     17          1           0        3.352246    1.857873    1.954394
     18          1           0        1.020814    1.709072    1.468884
     19          8           0        1.663278   -0.712518   -0.958293
     20          6           0        2.470072    1.270867    0.091082
     21          1           0        4.420498    0.888586    0.957313
     22          6           0        2.548633    0.123066   -0.889877
     23          1           0        0.586036    2.059027   -0.044868
     24          8           0        3.593438   -0.004152   -1.656152
     25          1           0        2.780411    2.181858   -0.413377
     26          1           0        4.228470    0.711128   -1.568941
     27         29           0        0.088737   -0.454734    0.269222
     28         17           0       -0.128347   -2.696982    0.659115
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528153   0.000000
     3  H    1.085410   2.171460   0.000000
     4  H    1.084744   2.145640   1.765553   0.000000
     5  H    1.084173   2.172359   1.757752   1.752118   0.000000
     6  N    2.477138   1.473433   2.733197   2.732579   3.422660
     7  H    3.250804   2.050718   3.679724   3.354066   4.113142
     8  H    2.455951   2.048991   2.598141   2.367839   3.515349
     9  C    2.499016   1.519098   2.777256   3.435848   2.743191
    10  H    2.143872   1.086760   3.055016   2.454277   2.495837
    11  O    3.076262   2.429394   3.488349   4.031671   2.829500
    12  H    2.920798   2.460450   3.570566   3.738106   2.460656
    13  O    3.346976   2.400312   3.289411   4.274634   3.741300
    14  H    6.406957   5.985992   5.833240   6.604456   7.402485
    15  C    6.436774   6.202374   5.709823   6.709251   7.370859
    16  N    4.076442   3.909177   3.343741   4.533650   4.951879
    17  H    6.406805   6.402464   5.625009   6.553777   7.348198
    18  H    4.035463   4.059807   3.315464   4.255668   4.996421
    19  O    5.636246   4.815287   5.190236   6.300222   6.369232
    20  C    5.516336   5.290747   4.732443   5.997979   6.340901
    21  H    7.455300   7.187952   6.700546   7.770304   8.359194
    22  C    6.054048   5.498743   5.414909   6.680066   6.805555
    23  H    3.639304   3.722341   2.761003   4.233845   4.376057
    24  O    7.274811   6.729898   6.596088   7.940173   7.968411
    25  H    5.863260   5.853180   4.951493   6.392688   6.583531
    26  H    7.672140   7.290353   6.894863   8.300892   8.367012
    27  Cu   3.942942   3.005796   3.717268   4.478636   4.796915
    28  Cl   5.479948   4.138802   5.605304   5.854138   6.275621
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010622   0.000000
     8  H    1.010020   1.612893   0.000000
     9  C    2.434823   2.964245   3.239203   0.000000
    10  H    2.102062   2.201425   2.641762   2.124110   0.000000
    11  O    3.639342   4.063114   4.396482   1.313441   2.623282
    12  H    3.849377   4.202861   4.507287   1.915292   2.336751
    13  O    2.698302   3.239185   3.531763   1.210104   3.144922
    14  H    4.735581   5.060428   4.567955   6.206693   6.821273
    15  C    5.116251   5.615105   4.929574   6.311256   7.138269
    16  N    3.133121   3.908866   3.087279   3.979335   4.932510
    17  H    5.351197   5.915661   4.968726   6.690662   7.345412
    18  H    3.160377   3.913958   2.793210   4.474963   5.030446
    19  O    4.059180   4.424466   4.563141   4.251311   5.645504
    20  C    4.463833   5.119506   4.466905   5.144996   6.301476
    21  H    6.118392   6.581234   5.988381   7.173342   8.127878
    22  C    4.723469   5.224835   5.024234   5.023506   6.433264
    23  H    3.330340   4.241856   3.324107   3.651590   4.802303
    24  O    6.006460   6.474671   6.326006   6.115474   7.655706
    25  H    5.220635   5.976636   5.185673   5.613404   6.912323
    26  H    6.567143   7.106819   6.771647   6.745733   8.266807
    27  Cu   2.055086   2.469146   2.617908   2.919842   3.805933
    28  Cl   3.132002   2.687631   3.816936   4.102628   4.425321
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959444   0.000000
    13  O    2.178167   2.999462   0.000000
    14  H    7.485532   8.067791   5.479935   0.000000
    15  C    7.536220   8.155235   5.541838   1.085607   0.000000
    16  N    5.173529   5.751127   3.372335   2.713282   2.474248
    17  H    7.908421   8.445450   6.064576   1.767553   1.084565
    18  H    5.689239   6.138293   4.081950   2.635568   2.480208
    19  O    5.319182   6.130027   3.144330   3.229391   3.311668
    20  C    6.286207   6.970675   4.301966   2.168488   1.528084
    21  H    8.364464   9.040292   6.303744   1.762791   1.084188
    22  C    6.091661   6.894948   3.952966   2.761410   2.491686
    23  H    4.707970   5.282438   3.134953   3.677084   3.276766
    24  O    7.078693   7.936960   4.977007   3.512209   3.113142
    25  H    6.638883   7.333903   4.789466   3.057083   2.149572
    26  H    7.709153   8.548102   5.652674   3.622183   2.984572
    27  Cu   4.193963   4.805008   2.233076   3.425472   3.752506
    28  Cl   5.171125   5.684550   3.586060   4.428543   5.149506
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.742606   0.000000
    18  H    1.009820   2.386093   0.000000
    19  O    2.622689   4.235949   3.488273   0.000000
    20  C    1.470235   2.143534   2.047124   2.384517   0.000000
    21  H    3.416501   1.753525   3.534510   3.719589   2.168100
    22  C    2.395161   3.427130   3.226981   1.219318   1.511919
    23  H    1.010625   3.418981   1.613365   3.110669   2.046771
    24  O    3.606081   4.069564   4.395382   2.171246   2.437304
    25  H    2.112171   2.457295   2.619659   3.149974   1.086597
    26  H    3.845549   3.807450   4.529165   2.996644   2.482125
    27  Cu   2.086451   4.340328   2.643863   2.013064   2.946217
    28  Cl   4.242572   5.876987   4.624890   3.124743   4.776847
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.738980   0.000000
    23  H    4.132481   2.883361   0.000000
    24  O    2.882917   1.301913   3.987156   0.000000
    25  H    2.498245   2.125888   2.228490   2.642753   0.000000
    26  H    2.539749   1.904940   4.172164   0.960468   2.365428
    27  Cu   4.587171   2.780010   2.581657   4.024055   3.829186
    28  Cl   5.799760   4.185483   4.860613   5.144266   5.780501
                   26         27         28
    26  H    0.000000
    27  Cu   4.677122   0.000000
    28  Cl   5.963330   2.286223   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.015397   -1.928833   -0.814423
      2          6           0       -2.767433   -0.450482   -0.517365
      3          1           0       -2.134176   -2.525832   -0.601920
      4          1           0       -3.273720   -2.044365   -1.861605
      5          1           0       -3.838547   -2.317780   -0.225716
      6          7           0       -1.633366    0.068259   -1.302097
      7          1           0       -1.854122    0.987695   -1.658835
      8          1           0       -1.483668   -0.514934   -2.113033
      9          6           0       -2.473723   -0.254762    0.960163
     10          1           0       -3.663856    0.113896   -0.760162
     11          8           0       -3.468538   -0.385379    1.807752
     12          1           0       -4.320609   -0.525093    1.389437
     13          8           0       -1.364504   -0.017010    1.381422
     14          1           0        3.064453   -0.188028   -1.841120
     15          6           0        3.347357   -1.101277   -1.326841
     16          7           0        1.020106   -1.417565   -0.548531
     17          1           0        3.277245   -1.933738   -2.018488
     18          1           0        0.955581   -1.732818   -1.505708
     19          8           0        1.687413    0.616184    0.967077
     20          6           0        2.429619   -1.364538   -0.133739
     21          1           0        4.381179   -1.015978   -1.011564
     22          6           0        2.548978   -0.241286    0.871228
     23          1           0        0.526238   -2.104346    0.004451
     24          8           0        3.604292   -0.159335    1.629235
     25          1           0        2.719948   -2.294528    0.347426
     26          1           0        4.218731   -0.889397    1.519822
     27         29           0        0.094525    0.428268   -0.249403
     28         17           0       -0.065222    2.683647   -0.587879
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7390328      0.3407986      0.3078435
 Leave Link  202 at Thu Jul 22 00:04:25 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.3242147749 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.43%
 GePol: Cavity surface area                          =    294.012 Ang**2
 GePol: Cavity volume                                =    305.569 Ang**3
 Leave Link  301 at Thu Jul 22 00:04:25 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.46D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.50D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 00:04:27 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 00:04:27 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.002939   -0.002895    0.001123 Ang=   0.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999793    0.009671    0.016807   -0.006102 Ang=   2.33 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.34D-01
 Max alpha theta=  8.469 degrees.
 Max  beta theta=  8.528 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 00:04:30 2021, MaxMem=  4294967296 cpu:        39.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   1527     36.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2169.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.23D-10 for   1749   1734.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for     28.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.98D-15 for   1654     97.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    858.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.08D-16 for   2188   1070.
 E= -2747.58494298456    
 DIIS: error= 8.64D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58494298456     IErMin= 1 ErrMin= 8.64D-04
 ErrMax= 8.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-03 BMatP= 2.94D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.64D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.059 Goal=   None    Shift=    0.000
 Gap=   232.652 Goal=   None    Shift=    0.000
 RMSDP=2.27D-03 MaxDP=2.59D-01              OVMax= 3.46D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.60D-03    CP:  1.02D+00
 E= -2747.58508167207     Delta-E=       -0.000138687516 Rises=F Damp=F
 DIIS: error= 8.01D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58508167207     IErMin= 2 ErrMin= 8.01D-05
 ErrMax= 8.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-05 BMatP= 2.94D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-01 0.981D+00
 Coeff:      0.194D-01 0.981D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.00D-04 MaxDP=4.32D-02 DE=-1.39D-04 OVMax= 1.07D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.49D-04    CP:  1.02D+00  1.10D+00
 E= -2747.58508054510     Delta-E=        0.000001126974 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58508167207     IErMin= 2 ErrMin= 8.01D-05
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-05 BMatP= 5.09D-05
 IDIUse=3 WtCom= 4.62D-01 WtEn= 5.38D-01
 Coeff-Com: -0.412D-02 0.562D+00 0.443D+00
 Coeff-En:   0.000D+00 0.531D+00 0.469D+00
 Coeff:     -0.190D-02 0.545D+00 0.457D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.63D-04 MaxDP=2.59D-02 DE= 1.13D-06 OVMax= 5.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  1.02D+00  1.09D+00  3.91D-01
 E= -2747.58509063106     Delta-E=       -0.000010085964 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58509063106     IErMin= 4 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 5.09D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-02 0.213D+00 0.221D+00 0.569D+00
 Coeff:     -0.274D-02 0.213D+00 0.221D+00 0.569D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.71D-05 MaxDP=4.16D-03 DE=-1.01D-05 OVMax= 1.03D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.39D-05    CP:  1.02D+00  1.09D+00  4.70D-01  9.97D-01
 E= -2747.58509085691     Delta-E=       -0.000000225846 Rises=F Damp=F
 DIIS: error= 6.09D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58509085691     IErMin= 5 ErrMin= 6.09D-06
 ErrMax= 6.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-03-0.327D-01-0.264D-02 0.239D+00 0.796D+00
 Coeff:     -0.166D-03-0.327D-01-0.264D-02 0.239D+00 0.796D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=1.78D-03 DE=-2.26D-07 OVMax= 6.45D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.47D-06    CP:  1.02D+00  1.09D+00  4.44D-01  1.11D+00  9.56D-01
 E= -2747.58509089752     Delta-E=       -0.000000040609 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58509089752     IErMin= 6 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 2.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-04-0.273D-01-0.144D-01 0.697D-01 0.342D+00 0.630D+00
 Coeff:      0.891D-04-0.273D-01-0.144D-01 0.697D-01 0.342D+00 0.630D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=2.18D-04 DE=-4.06D-08 OVMax= 3.50D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.02D+00  1.09D+00  4.45D-01  1.13D+00  9.97D-01
                    CP:  9.78D-01
 E= -2747.58509090653     Delta-E=       -0.000000009015 Rises=F Damp=F
 DIIS: error= 2.15D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58509090653     IErMin= 7 ErrMin= 2.15D-06
 ErrMax= 2.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 1.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04-0.762D-03-0.224D-02-0.159D-01-0.431D-01 0.123D+00
 Coeff-Com:  0.939D+00
 Coeff:      0.366D-04-0.762D-03-0.224D-02-0.159D-01-0.431D-01 0.123D+00
 Coeff:      0.939D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.34D-06 MaxDP=2.46D-04 DE=-9.01D-09 OVMax= 4.95D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.02D+00  1.09D+00  4.43D-01  1.13D+00  9.84D-01
                    CP:  1.10D+00  1.66D+00
 E= -2747.58509091407     Delta-E=       -0.000000007537 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58509091407     IErMin= 8 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 5.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04 0.128D-01 0.585D-02-0.368D-01-0.178D+00-0.235D+00
 Coeff-Com:  0.382D+00 0.105D+01
 Coeff:     -0.291D-04 0.128D-01 0.585D-02-0.368D-01-0.178D+00-0.235D+00
 Coeff:      0.382D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=3.38D-04 DE=-7.54D-09 OVMax= 6.74D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.13D-07    CP:  1.02D+00  1.09D+00  4.39D-01  1.14D+00  9.73D-01
                    CP:  1.25D+00  2.42D+00  2.02D+00
 E= -2747.58509092271     Delta-E=       -0.000000008641 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58509092271     IErMin= 9 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 3.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-04 0.254D-02 0.281D-02 0.124D-01 0.219D-01-0.182D+00
 Coeff-Com: -0.102D+01 0.139D+00 0.203D+01
 Coeff:     -0.437D-04 0.254D-02 0.281D-02 0.124D-01 0.219D-01-0.182D+00
 Coeff:     -0.102D+01 0.139D+00 0.203D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.60D-06 MaxDP=6.84D-04 DE=-8.64D-09 OVMax= 1.52D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.02D+00  1.09D+00  4.31D-01  1.14D+00  9.45D-01
                    CP:  1.57D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58509093614     Delta-E=       -0.000000013433 Rises=F Damp=F
 DIIS: error= 9.35D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58509093614     IErMin=10 ErrMin= 9.35D-07
 ErrMax= 9.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-05-0.825D-02-0.272D-02 0.252D-01 0.140D+00 0.103D+00
 Coeff-Com: -0.495D+00-0.795D+00 0.603D+00 0.143D+01
 Coeff:      0.754D-05-0.825D-02-0.272D-02 0.252D-01 0.140D+00 0.103D+00
 Coeff:     -0.495D+00-0.795D+00 0.603D+00 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=3.96D-04 DE=-1.34D-08 OVMax= 1.37D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.84D-07    CP:  1.02D+00  1.09D+00  4.26D-01  1.14D+00  9.09D-01
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58509094183     Delta-E=       -0.000000005689 Rises=F Damp=F
 DIIS: error= 3.20D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58509094183     IErMin=11 ErrMin= 3.20D-07
 ErrMax= 3.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.417D-02-0.162D-02 0.447D-02 0.549D-01 0.802D-01
 Coeff-Com:  0.938D-01-0.357D+00-0.261D+00 0.490D+00 0.900D+00
 Coeff:      0.161D-04-0.417D-02-0.162D-02 0.447D-02 0.549D-01 0.802D-01
 Coeff:      0.938D-01-0.357D+00-0.261D+00 0.490D+00 0.900D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.82D-07 MaxDP=1.05D-04 DE=-5.69D-09 OVMax= 3.91D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-07    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.05D-01
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.77D+00
                    CP:  1.29D+00
 E= -2747.58509094240     Delta-E=       -0.000000000567 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58509094240     IErMin=12 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-11 BMatP= 2.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-06 0.179D-02 0.839D-03-0.771D-02-0.299D-01-0.242D-01
 Coeff-Com:  0.154D+00 0.161D+00-0.192D+00-0.327D+00 0.124D+00 0.114D+01
 Coeff:      0.236D-06 0.179D-02 0.839D-03-0.771D-02-0.299D-01-0.242D-01
 Coeff:      0.154D+00 0.161D+00-0.192D+00-0.327D+00 0.124D+00 0.114D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=3.17D-05 DE=-5.67D-10 OVMax= 1.51D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.11D-01
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.36D+00  1.61D+00
 E= -2747.58509094251     Delta-E=       -0.000000000113 Rises=F Damp=F
 DIIS: error= 1.00D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58509094251     IErMin=13 ErrMin= 1.00D-07
 ErrMax= 1.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 5.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05 0.120D-02 0.554D-03-0.317D-02-0.176D-01-0.201D-01
 Coeff-Com:  0.321D-01 0.108D+00-0.207D-01-0.178D+00-0.107D+00 0.377D+00
 Coeff-Com:  0.828D+00
 Coeff:     -0.233D-05 0.120D-02 0.554D-03-0.317D-02-0.176D-01-0.201D-01
 Coeff:      0.321D-01 0.108D+00-0.207D-01-0.178D+00-0.107D+00 0.377D+00
 Coeff:      0.828D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.26D-08 MaxDP=1.16D-05 DE=-1.13D-10 OVMax= 3.17D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.04D-08    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.10D-01
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.89D+00
                    CP:  1.39D+00  1.76D+00  1.12D+00
 E= -2747.58509094261     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 9.58D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58509094261     IErMin=14 ErrMin= 9.58D-08
 ErrMax= 9.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-06-0.189D-03-0.865D-04 0.116D-02 0.364D-02 0.155D-02
 Coeff-Com: -0.315D-01-0.150D-01 0.398D-01 0.443D-01-0.495D-01-0.181D+00
 Coeff-Com:  0.158D+00 0.103D+01
 Coeff:     -0.474D-06-0.189D-03-0.865D-04 0.116D-02 0.364D-02 0.155D-02
 Coeff:     -0.315D-01-0.150D-01 0.398D-01 0.443D-01-0.495D-01-0.181D+00
 Coeff:      0.158D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.72D-08 MaxDP=9.86D-06 DE=-9.55D-11 OVMax= 2.09D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.02D+00  1.09D+00  4.26D-01  1.14D+00  9.10D-01
                    CP:  1.82D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.39D+00  1.83D+00  1.18D+00  1.79D+00
 E= -2747.58509094244     Delta-E=        0.000000000166 Rises=F Damp=F
 DIIS: error= 8.04D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58509094261     IErMin=15 ErrMin= 8.04D-08
 ErrMax= 8.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-12 BMatP= 5.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D-06-0.637D-03-0.297D-03 0.187D-02 0.950D-02 0.100D-01
 Coeff-Com: -0.250D-01-0.553D-01 0.217D-01 0.977D-01 0.352D-01-0.235D+00
 Coeff-Com: -0.353D+00 0.318D+00 0.118D+01
 Coeff:      0.928D-06-0.637D-03-0.297D-03 0.187D-02 0.950D-02 0.100D-01
 Coeff:     -0.250D-01-0.553D-01 0.217D-01 0.977D-01 0.352D-01-0.235D+00
 Coeff:     -0.353D+00 0.318D+00 0.118D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.51D-08 MaxDP=8.24D-06 DE= 1.66D-10 OVMax= 2.53D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.11D-01
                    CP:  1.83D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.38D+00  1.88D+00  1.30D+00  2.42D+00  2.09D+00
 E= -2747.58509094258     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 6.82D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58509094261     IErMin=16 ErrMin= 6.82D-08
 ErrMax= 6.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 4.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-05-0.157D-03-0.751D-04-0.146D-03 0.155D-02 0.360D-02
 Coeff-Com:  0.178D-01-0.170D-01-0.248D-01 0.807D-02 0.698D-01 0.596D-01
 Coeff-Com: -0.363D+00-0.939D+00 0.571D+00 0.161D+01
 Coeff:      0.104D-05-0.157D-03-0.751D-04-0.146D-03 0.155D-02 0.360D-02
 Coeff:      0.178D-01-0.170D-01-0.248D-01 0.807D-02 0.698D-01 0.596D-01
 Coeff:     -0.363D+00-0.939D+00 0.571D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.57D-05 DE=-1.36D-10 OVMax= 4.52D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.69D-08    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.12D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.94D+00
                    CP:  1.38D+00  1.97D+00  1.49D+00  3.00D+00  3.00D+00
                    CP:  2.99D+00
 E= -2747.58509094250     Delta-E=        0.000000000080 Rises=F Damp=F
 DIIS: error= 3.93D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=14 EnMin= -2747.58509094261     IErMin=17 ErrMin= 3.93D-08
 ErrMax= 3.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-12 BMatP= 2.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.780D-06 0.585D-03 0.264D-03-0.178D-02-0.889D-02-0.907D-02
 Coeff-Com:  0.279D-01 0.473D-01-0.221D-01-0.926D-01-0.244D-01 0.235D+00
 Coeff-Com:  0.268D+00-0.415D+00-0.103D+01 0.280D+00 0.175D+01
 Coeff:     -0.780D-06 0.585D-03 0.264D-03-0.178D-02-0.889D-02-0.907D-02
 Coeff:      0.279D-01 0.473D-01-0.221D-01-0.926D-01-0.244D-01 0.235D+00
 Coeff:      0.268D+00-0.415D+00-0.103D+01 0.280D+00 0.175D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.35D-05 DE= 8.00D-11 OVMax= 5.09D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.12D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.38D+00  2.05D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.95D+00
 E= -2747.58509094253     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.01D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=14 EnMin= -2747.58509094261     IErMin=18 ErrMin= 1.01D-08
 ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-06 0.272D-04 0.990D-05 0.747D-04-0.282D-03-0.639D-03
 Coeff-Com: -0.414D-02 0.209D-02 0.662D-02-0.456D-03-0.158D-01-0.120D-01
 Coeff-Com:  0.790D-01 0.204D+00-0.138D+00-0.354D+00 0.303D-01 0.120D+01
 Coeff:     -0.199D-06 0.272D-04 0.990D-05 0.747D-04-0.282D-03-0.639D-03
 Coeff:     -0.414D-02 0.209D-02 0.662D-02-0.456D-03-0.158D-01-0.120D-01
 Coeff:      0.790D-01 0.204D+00-0.138D+00-0.354D+00 0.303D-01 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.60D-08 MaxDP=6.09D-06 DE=-3.73D-11 OVMax= 1.26D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.02D+00  1.09D+00  4.25D-01  1.14D+00  9.12D-01
                    CP:  1.85D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.38D+00  2.08D+00  1.62D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.27D+00
 E= -2747.58509094254     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.89D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=14 EnMin= -2747.58509094261     IErMin=19 ErrMin= 2.89D-09
 ErrMax= 2.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-14 BMatP= 1.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.767D-07-0.929D-04-0.398D-04 0.309D-03 0.148D-02 0.134D-02
 Coeff-Com: -0.568D-02-0.764D-02 0.560D-02 0.156D-01-0.955D-04-0.443D-01
 Coeff-Com: -0.267D-01 0.123D+00 0.148D+00-0.136D+00-0.301D+00 0.304D+00
 Coeff-Com:  0.922D+00
 Coeff:      0.767D-07-0.929D-04-0.398D-04 0.309D-03 0.148D-02 0.134D-02
 Coeff:     -0.568D-02-0.764D-02 0.560D-02 0.156D-01-0.955D-04-0.443D-01
 Coeff:     -0.267D-01 0.123D+00 0.148D+00-0.136D+00-0.301D+00 0.304D+00
 Coeff:      0.922D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.72D-09 MaxDP=6.31D-07 DE=-6.37D-12 OVMax= 2.63D-07

 Error on total polarization charges =  0.01456
 SCF Done:  E(UBHandHLYP) =  -2747.58509094     A.U. after   19 cycles
            NFock= 19  Conv=0.57D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739145950162D+03 PE=-9.651796907129D+03 EE= 2.592741651250D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 00:07:23 2021, MaxMem=  4294967296 cpu:      2732.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14257644D+03


 **** Warning!!: The largest beta MO coefficient is  0.14276724D+03

 Leave Link  801 at Thu Jul 22 00:07:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 00:07:25 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 00:07:25 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 00:11:56 2021, MaxMem=  4294967296 cpu:      4306.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.15D+00 5.13D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-01 1.81D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-03 6.36D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-05 8.24D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-07 4.37D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.78D-09 4.60D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-11 3.98D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.33D-13 2.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.41D-15 3.73D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-15 2.47D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.10 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 00:30:13 2021, MaxMem=  4294967296 cpu:     17519.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 00:30:22 2021, MaxMem=  4294967296 cpu:       147.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 00:30:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 00:34:03 2021, MaxMem=  4294967296 cpu:      3516.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.92535859D-01-6.57264521D+00-2.53638543D+00
 Polarizability= 1.71781868D+02-2.54647692D+00 1.54360376D+02
                 4.05734194D+00 2.20157525D+00 1.39151770D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000114414    0.000262845    0.000060006
      2        6          -0.000152647   -0.000033260   -0.000001356
      3        1          -0.000276519    0.000469285    0.000139849
      4        1          -0.000002622   -0.000018922    0.000033066
      5        1           0.000067104   -0.000080566   -0.000049452
      6        7           0.000016953   -0.000275298   -0.000199287
      7        1           0.000047587   -0.000014169    0.000017015
      8        1          -0.000192307   -0.000163281    0.000088456
      9        6          -0.000104971   -0.000139481   -0.000120731
     10        1           0.000085917   -0.000074894    0.000049068
     11        8           0.000127003   -0.000067624   -0.000018888
     12        1          -0.000087709    0.000075598    0.000001383
     13        8           0.000142777    0.000022706   -0.000094275
     14        1           0.000249485    0.000087826    0.000203022
     15        6          -0.000014905   -0.000228289   -0.000259903
     16        7          -0.000841069   -0.000257820    0.000011251
     17        1          -0.000005335   -0.000021729    0.000019242
     18        1           0.000123361    0.000061376    0.000079558
     19        8           0.000046407   -0.000076500   -0.000217443
     20        6           0.000150923    0.000246965   -0.000102028
     21        1           0.000095327    0.000039496    0.000149232
     22        6           0.000090463    0.000217231   -0.000061160
     23        1           0.000718316    0.000184916   -0.000158548
     24        8           0.000128158    0.000006002    0.000155713
     25        1          -0.000192609   -0.000220127    0.000100399
     26        1          -0.000062606   -0.000012661   -0.000234176
     27       29           0.000057824   -0.000137418    0.000321242
     28       17          -0.000099890    0.000147793    0.000088742
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000841069 RMS     0.000187860
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         6.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001000658 RMS     0.000235804
 Search for a local minimum.
 Step number  17 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23580D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
     Eigenvalues ---   -0.00098   0.00151   0.00270   0.00275   0.00376
     Eigenvalues ---    0.00439   0.00562   0.01177   0.01240   0.01477
     Eigenvalues ---    0.01575   0.02158   0.02340   0.02774   0.03550
     Eigenvalues ---    0.03659   0.03878   0.04325   0.04512   0.04649
     Eigenvalues ---    0.04726   0.04785   0.04869   0.04893   0.05002
     Eigenvalues ---    0.05209   0.05288   0.05650   0.05826   0.05992
     Eigenvalues ---    0.06215   0.06983   0.07492   0.08560   0.09354
     Eigenvalues ---    0.10101   0.12228   0.12480   0.13170   0.13465
     Eigenvalues ---    0.14043   0.14894   0.15424   0.16654   0.16880
     Eigenvalues ---    0.17182   0.17308   0.18030   0.19656   0.20886
     Eigenvalues ---    0.24422   0.24691   0.26128   0.28897   0.30380
     Eigenvalues ---    0.31245   0.33961   0.34216   0.36135   0.36176
     Eigenvalues ---    0.36228   0.36361   0.36419   0.36467   0.36530
     Eigenvalues ---    0.37052   0.37118   0.47428   0.47460   0.47589
     Eigenvalues ---    0.47845   0.49850   0.51476   0.55732   0.55931
     Eigenvalues ---    0.82820   0.83819   0.92296
 Eigenvalue     1 is  -9.77D-04 should be greater than     0.000000 Eigenvector:
                          D12       D18       D10       D11       D16
   1                    0.31768   0.29059   0.29056   0.28895   0.26348
                          D17       D15       D13       D14       D53
   1                    0.26187   0.25362   0.22651   0.22490   0.17720
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.08589608D-03 EMin=-9.76625864D-04
 Quintic linear search produced a step of -0.07776.
 Iteration  1 RMS(Cart)=  0.13332047 RMS(Int)=  0.00582789
 Iteration  2 RMS(Cart)=  0.00955256 RMS(Int)=  0.00027840
 Iteration  3 RMS(Cart)=  0.00003796 RMS(Int)=  0.00027754
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00027754
 ITry= 1 IFail=0 DXMaxC= 5.36D-01 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88779   0.00071   0.00008   0.00552   0.00560   2.89339
    R2        2.05113  -0.00001   0.00010  -0.00138  -0.00128   2.04985
    R3        2.04987   0.00003   0.00005  -0.00057  -0.00052   2.04935
    R4        2.04879  -0.00005   0.00001   0.00014   0.00015   2.04894
    R5        2.78439   0.00038   0.00019   0.00378   0.00397   2.78836
    R6        2.87068   0.00023   0.00016   0.00154   0.00170   2.87238
    R7        2.05368  -0.00002   0.00007   0.00000   0.00007   2.05375
    R8        1.90980   0.00000  -0.00013  -0.00047  -0.00060   1.90920
    R9        1.90866  -0.00005  -0.00006   0.00007   0.00001   1.90867
   R10        3.88355   0.00034   0.00019   0.01986   0.02005   3.90360
   R11        2.48204  -0.00002   0.00011   0.00159   0.00171   2.48375
   R12        2.28676   0.00015  -0.00008   0.00002  -0.00007   2.28670
   R13        1.81309   0.00010  -0.00006   0.00001  -0.00005   1.81304
   R14        2.05150  -0.00005   0.00001  -0.00019  -0.00018   2.05132
   R15        2.04953  -0.00001  -0.00005   0.00007   0.00002   2.04955
   R16        2.88766   0.00029  -0.00018  -0.00120  -0.00138   2.88628
   R17        2.04882   0.00005  -0.00001   0.00005   0.00004   2.04886
   R18        1.90828   0.00009  -0.00002  -0.00032  -0.00034   1.90794
   R19        2.77834   0.00032  -0.00015  -0.00033  -0.00024   2.77810
   R20        1.90980  -0.00013  -0.00003  -0.00120  -0.00123   1.90857
   R21        3.94282   0.00021  -0.00099  -0.02838  -0.02960   3.91323
   R22        2.30418   0.00008   0.00009  -0.00013   0.00007   2.30425
   R23        3.80414   0.00028   0.00024   0.02129   0.02127   3.82541
   R24        2.85711  -0.00006   0.00018  -0.00107  -0.00055   2.85657
   R25        2.05337  -0.00029   0.00012  -0.00030  -0.00017   2.05320
   R26        2.46026   0.00010   0.00008   0.00091   0.00100   2.46126
   R27        1.81502  -0.00008   0.00003   0.00013   0.00015   1.81517
   R28        4.32034  -0.00012  -0.00194  -0.01429  -0.01622   4.30411
    A1        1.94153   0.00086  -0.00040   0.02021   0.01980   1.96133
    A2        1.90640  -0.00013  -0.00029  -0.00948  -0.00977   1.89663
    A3        1.94411  -0.00027   0.00101   0.00046   0.00144   1.94555
    A4        1.90050  -0.00028  -0.00010  -0.00207  -0.00213   1.89837
    A5        1.88892  -0.00028  -0.00006  -0.00793  -0.00804   1.88087
    A6        1.88093   0.00008  -0.00018  -0.00185  -0.00205   1.87888
    A7        1.94116   0.00057  -0.00022   0.01757   0.01701   1.95817
    A8        1.92313   0.00005   0.00142   0.02305   0.02418   1.94731
    A9        1.90194  -0.00029   0.00011  -0.01677  -0.01643   1.88551
   A10        1.90058  -0.00030   0.00082   0.00414   0.00435   1.90493
   A11        1.91034  -0.00019  -0.00070  -0.01313  -0.01376   1.89657
   A12        1.88585   0.00014  -0.00151  -0.01602  -0.01740   1.86845
   A13        1.91789  -0.00007  -0.00009  -0.00853  -0.00849   1.90940
   A14        1.91602  -0.00019   0.00014   0.00665   0.00660   1.92261
   A15        2.02194   0.00042   0.00136   0.01407   0.01531   2.03725
   A16        1.84863   0.00000   0.00022  -0.00117  -0.00093   1.84770
   A17        1.77736  -0.00038   0.00129  -0.02252  -0.02115   1.75621
   A18        1.96905   0.00017  -0.00288   0.00726   0.00413   1.97318
   A19        2.05828   0.00005  -0.00033  -0.00375  -0.00415   2.05413
   A20        2.14258   0.00001   0.00054   0.00748   0.00794   2.15052
   A21        2.08192  -0.00006  -0.00018  -0.00316  -0.00341   2.07851
   A22        1.98862   0.00006   0.00009   0.00217   0.00227   1.99089
   A23        1.90365  -0.00018   0.00018  -0.00092  -0.00075   1.90290
   A24        1.93724   0.00046  -0.00050   0.00126   0.00075   1.93799
   A25        1.89659  -0.00024   0.00024   0.00024   0.00048   1.89707
   A26        1.90378  -0.00011   0.00004  -0.00059  -0.00055   1.90322
   A27        1.88334  -0.00009   0.00000  -0.00068  -0.00068   1.88265
   A28        1.93819   0.00015   0.00006   0.00062   0.00069   1.93888
   A29        1.91765  -0.00003   0.00011   0.00184   0.00140   1.91904
   A30        1.84966   0.00007   0.00037   0.00638   0.00702   1.85669
   A31        1.96463  -0.00001   0.00182   0.02329   0.02509   1.98973
   A32        1.91626  -0.00053   0.00061  -0.00594  -0.00528   1.91098
   A33        1.93151   0.00013   0.00139   0.01397   0.01492   1.94643
   A34        1.88174   0.00036  -0.00452  -0.04146  -0.04592   1.83582
   A35        2.03305   0.00022   0.00010  -0.00246  -0.00285   2.03020
   A36        1.94090   0.00029  -0.00030   0.00125   0.00088   1.94178
   A37        1.92152  -0.00003   0.00055   0.00181   0.00209   1.92361
   A38        1.90999  -0.00008   0.00016   0.00084   0.00107   1.91106
   A39        1.86503  -0.00008   0.00000  -0.00351  -0.00317   1.86186
   A40        1.92860  -0.00014   0.00014  -0.00154  -0.00152   1.92708
   A41        1.89697   0.00004  -0.00055   0.00110   0.00057   1.89754
   A42        2.11639  -0.00009   0.00034  -0.00177  -0.00124   2.11515
   A43        2.07456  -0.00012  -0.00018   0.00106   0.00078   2.07534
   A44        2.09181   0.00021  -0.00015   0.00078   0.00053   2.09234
   A45        1.98710   0.00025   0.00004   0.00083   0.00087   1.98797
   A46        1.71588   0.00100  -0.00246   0.01066   0.00720   1.72308
   A47        1.60904  -0.00080  -0.00075  -0.01548  -0.01779   1.59125
   A48        1.38798  -0.00019  -0.00015  -0.00252  -0.00212   1.38586
   A49        2.65197  -0.00010   0.01412   0.06551   0.07948   2.73145
   A50        1.62349   0.00017  -0.00044  -0.00472  -0.00338   1.62011
   A51        3.10385   0.00081  -0.00261   0.00815   0.00509   3.10894
   A52        3.27071   0.00022  -0.00800  -0.01381  -0.02169   3.24901
    D1        1.01544   0.00005  -0.00065   0.01367   0.01315   1.02859
    D2       -1.09390   0.00001  -0.00251  -0.01863  -0.02133  -1.11524
    D3        3.12292  -0.00002  -0.00158  -0.00259  -0.00418   3.11874
    D4       -1.08296  -0.00006  -0.00008   0.00970   0.00979  -1.07317
    D5        3.09088  -0.00010  -0.00195  -0.02260  -0.02469   3.06619
    D6        1.02452  -0.00012  -0.00101  -0.00655  -0.00754   1.01698
    D7        3.12451   0.00009  -0.00030   0.01779   0.01765  -3.14102
    D8        1.01517   0.00005  -0.00216  -0.01451  -0.01683   0.99833
    D9       -1.05119   0.00003  -0.00123   0.00153   0.00032  -1.05087
   D10        2.41110  -0.00023  -0.02267  -0.16004  -0.18273   2.22837
   D11        0.38466  -0.00008  -0.02297  -0.15755  -0.18048   0.20418
   D12       -1.87048  -0.00050  -0.02020  -0.18594  -0.20622  -2.07670
   D13       -1.74955   0.00001  -0.02047  -0.11723  -0.13769  -1.88724
   D14        2.50720   0.00016  -0.02076  -0.11473  -0.13544   2.37176
   D15        0.25206  -0.00026  -0.01800  -0.14313  -0.16118   0.09088
   D16        0.30857  -0.00010  -0.02221  -0.14169  -0.16388   0.14469
   D17       -1.71788   0.00005  -0.02251  -0.13919  -0.16163  -1.87950
   D18        2.31017  -0.00037  -0.01975  -0.16759  -0.18737   2.12280
   D19       -1.25784   0.00028   0.01010   0.06688   0.07703  -1.18080
   D20        1.85293   0.00025   0.01147   0.08849   0.10006   1.95299
   D21        2.89187  -0.00027   0.00889   0.02772   0.03655   2.92843
   D22       -0.28054  -0.00030   0.01026   0.04933   0.05958  -0.22097
   D23        0.81837   0.00004   0.01013   0.05023   0.06030   0.87867
   D24       -2.35405   0.00001   0.01150   0.07184   0.08332  -2.27073
   D25        1.61944   0.00014  -0.00505   0.01262   0.00799   1.62743
   D26       -1.97746   0.00009   0.00907   0.08124   0.09002  -1.88745
   D27       -2.58347   0.00001  -0.00354  -0.00576  -0.00899  -2.59246
   D28        0.10281  -0.00004   0.01058   0.06285   0.07304   0.17585
   D29       -0.60967  -0.00013  -0.00377  -0.01647  -0.01991  -0.62958
   D30        2.07661  -0.00018   0.01035   0.05214   0.06212   2.13873
   D31       -0.08488   0.00003   0.00125  -0.00451  -0.00331  -0.08819
   D32        3.08643   0.00006  -0.00008  -0.02554  -0.02556   3.06087
   D33        0.98288   0.00001  -0.00086   0.00529   0.00454   0.98743
   D34       -1.08081  -0.00005  -0.00102   0.00772   0.00660  -1.07421
   D35        3.11847  -0.00003  -0.00078   0.00474   0.00395   3.12242
   D36       -1.11504   0.00002  -0.00079   0.00603   0.00536  -1.10968
   D37        3.10446  -0.00004  -0.00095   0.00846   0.00741   3.11187
   D38        1.02055  -0.00002  -0.00071   0.00548   0.00476   1.02531
   D39        3.09474   0.00011  -0.00085   0.00686   0.00613   3.10087
   D40        1.03105   0.00005  -0.00101   0.00930   0.00818   1.03923
   D41       -1.05286   0.00008  -0.00077   0.00632   0.00553  -1.04733
   D42        0.49656   0.00005  -0.00171   0.03590   0.03415   0.53072
   D43        2.59402   0.00013  -0.00122   0.03662   0.03523   2.62925
   D44       -1.62823   0.00005  -0.00180   0.03505   0.03324  -1.59499
   D45        2.52426  -0.00019  -0.00084   0.04124   0.04039   2.56465
   D46       -1.66147  -0.00011  -0.00035   0.04196   0.04147  -1.62000
   D47        0.39947  -0.00019  -0.00093   0.04039   0.03948   0.43894
   D48       -1.68372   0.00000  -0.00518  -0.00507  -0.01036  -1.69408
   D49        0.41374   0.00008  -0.00469  -0.00434  -0.00929   0.40446
   D50        2.47468  -0.00001  -0.00528  -0.00592  -0.01128   2.46340
   D51        0.78026   0.00019  -0.00837  -0.03439  -0.04274   0.73752
   D52       -2.49045  -0.00003  -0.00037  -0.02058  -0.02105  -2.51149
   D53       -1.15487   0.00005  -0.01661  -0.07795  -0.09523  -1.25010
   D54        2.93364   0.00024  -0.00573  -0.00466  -0.01009   2.92355
   D55       -0.33706   0.00002   0.00227   0.00915   0.01160  -0.32546
   D56        0.99852   0.00009  -0.01397  -0.04822  -0.06258   0.93594
   D57       -1.25355  -0.00011  -0.00698  -0.02947  -0.03614  -1.28969
   D58        1.75893  -0.00033   0.00102  -0.01566  -0.01445   1.74448
   D59        3.09451  -0.00026  -0.01522  -0.07303  -0.08863   3.00588
   D60        0.02263   0.00016  -0.00467   0.01476   0.01018   0.03280
   D61        3.13275   0.00019  -0.00410   0.01733   0.01321  -3.13722
   D62        0.18082  -0.00008   0.00113  -0.01402  -0.01300   0.16781
   D63       -2.48506   0.00003  -0.01427  -0.08456  -0.09864  -2.58369
   D64        1.80500   0.00017   0.00646  -0.00202   0.00434   1.80934
   D65       -1.30482   0.00014   0.00589  -0.00461   0.00127  -1.30355
   D66       -0.30484  -0.00012   0.00651  -0.00242   0.00401  -0.30084
   D67        2.86852  -0.00014   0.00594  -0.00502   0.00094   2.86946
   D68       -2.38637   0.00007   0.00664   0.00077   0.00727  -2.37911
   D69        0.78699   0.00005   0.00607  -0.00182   0.00419   0.79119
   D70        3.10117  -0.00017   0.00205  -0.01438  -0.01229   3.08888
   D71       -0.07144  -0.00015   0.00262  -0.01190  -0.00932  -0.08076
         Item               Value     Threshold  Converged?
 Maximum Force            0.001001     0.000450     NO 
 RMS     Force            0.000236     0.000300     YES
 Maximum Displacement     0.536413     0.001800     NO 
 RMS     Displacement     0.134979     0.001200     NO 
 Predicted change in Energy=-4.984390D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.149107    1.938402    0.926528
      2          6           0       -2.739781    0.515269    0.537351
      3          1           0       -2.339456    2.649514    0.802316
      4          1           0       -3.457477    1.938864    1.966231
      5          1           0       -3.988377    2.285897    0.334514
      6          7           0       -1.598541    0.025871    1.334387
      7          1           0       -1.832254   -0.869079    1.740791
      8          1           0       -1.426191    0.646029    2.112750
      9          6           0       -2.394782    0.417148   -0.939720
     10          1           0       -3.590519   -0.138592    0.710079
     11          8           0       -3.370102    0.574723   -1.806565
     12          1           0       -4.237856    0.664280   -1.407234
     13          8           0       -1.273922    0.210757   -1.346345
     14          1           0        3.125698    0.189236    1.844610
     15          6           0        3.425008    1.051627    1.257216
     16          7           0        1.106076    1.349121    0.447197
     17          1           0        3.367141    1.939366    1.877599
     18          1           0        1.043596    1.775599    1.360206
     19          8           0        1.722771   -0.814411   -0.888170
     20          6           0        2.514858    1.231269    0.043885
     21          1           0        4.458237    0.924178    0.954392
     22          6           0        2.607331    0.024444   -0.861680
     23          1           0        0.623851    1.967263   -0.189516
     24          8           0        3.661025   -0.147908   -1.607586
     25          1           0        2.824077    2.110630   -0.514327
     26          1           0        4.290159    0.576732   -1.565868
     27         29           0        0.118086   -0.464423    0.295201
     28         17           0       -0.240757   -2.684294    0.657194
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.531116   0.000000
     3  H    1.084732   2.187572   0.000000
     4  H    1.084470   2.140890   1.763432   0.000000
     5  H    1.084254   2.176065   1.752140   1.750653   0.000000
     6  N    2.495673   1.475536   2.777690   2.741243   3.437846
     7  H    3.206100   2.046531   3.676749   3.252186   4.071897
     8  H    2.458819   2.055358   2.562273   2.412263   3.523646
     9  C    2.523114   1.519997   2.832174   3.448115   2.766847
    10  H    2.134385   1.086795   3.057319   2.431345   2.485455
    11  O    3.062394   2.427918   3.489019   4.012793   2.809734
    12  H    2.873187   2.459236   3.525221   3.689691   2.392816
    13  O    3.415704   2.406196   3.420474   4.327520   3.807855
    14  H    6.578422   6.018228   6.083359   6.812795   7.568780
    15  C    6.641891   6.229808   5.999102   6.975564   7.571861
    16  N    4.322453   3.936249   3.699841   4.845748   5.181090
    17  H    6.585289   6.412395   5.850282   6.825194   7.523619
    18  H    4.218216   4.071789   3.538363   4.544621   5.160736
    19  O    5.882713   4.869756   5.599840   6.524040   6.612418
    20  C    5.775777   5.326105   5.113806   6.313865   6.594602
    21  H    7.674706   7.221675   7.014880   8.044373   8.578101
    22  C    6.324359   5.548856   5.842139   6.960171   7.074491
    23  H    3.934666   3.735055   3.198497   4.615765   4.652825
    24  O    7.559915   6.783131   7.045493   8.234066   8.258844
    25  H    6.146922   5.882832   5.355933   6.755782   6.867370
    26  H    7.962969   7.338077   7.338701   8.623050   8.664113
    27  Cu   4.104473   3.030814   3.999161   4.620907   4.942555
    28  Cl   5.468123   4.061611   5.733682   5.782254   6.233104
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010307   0.000000
     8  H    1.010024   1.612077   0.000000
     9  C    2.441038   3.025881   3.210627   0.000000
    10  H    2.093989   2.165057   2.695817   2.111983   0.000000
    11  O    3.647637   4.127139   4.375489   1.314344   2.625052
    12  H    3.858761   4.248313   4.505117   1.917437   2.355135
    13  O    2.706638   3.317859   3.489697   1.210069   3.117298
    14  H    4.754518   5.070710   4.582603   6.187094   6.819252
    15  C    5.127784   5.617985   4.942730   6.252923   7.136778
    16  N    3.138957   3.902253   3.111395   3.879191   4.933599
    17  H    5.349256   5.910989   4.970317   6.591980   7.354594
    18  H    3.169085   3.925516   2.818173   4.354021   5.055870
    19  O    4.083742   4.421835   4.588504   4.298097   5.589471
    20  C    4.476431   5.117454   4.489385   5.072952   6.292533
    21  H    6.134811   6.588207   6.003803   7.128016   8.122293
    22  C    4.744689   5.223137   5.050040   5.018111   6.396121
    23  H    3.321191   4.219404   3.353917   3.475314   4.796333
    24  O    6.028966   6.473626   6.352244   6.118670   7.612920
    25  H    5.227190   5.970397   5.206858   5.503211   6.906896
    26  H    6.587239   7.106920   6.798066   6.716098   8.233876
    27  Cu   2.065697   2.461159   2.630851   2.935422   3.745937
    28  Cl   3.105988   2.646140   3.822951   4.099866   4.207649
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959417   0.000000
    13  O    2.176751   2.999049   0.000000
    14  H    7.461575   8.063627   5.435008   0.000000
    15  C    7.469118   8.122119   5.437420   1.085512   0.000000
    16  N    5.071027   5.697853   3.190150   2.716057   2.474283
    17  H    7.799088   8.381644   5.909431   1.767014   1.084576
    18  H    5.563388   6.065269   3.891663   2.662018   2.491157
    19  O    5.358218   6.163199   3.200166   3.231655   3.313969
    20  C    6.203869   6.930106   4.162817   2.168310   1.527356
    21  H    8.308303   9.014813   6.217717   1.763033   1.084208
    22  C    6.076622   6.896637   3.915832   2.760411   2.492673
    23  H    4.528320   5.178493   2.832863   3.682158   3.282972
    24  O    7.070965   7.943054   4.954855   3.509686   3.114751
    25  H    6.511278   7.263615   4.592970   3.057338   2.149645
    26  H    7.664043   8.529940   5.580424   3.624567   2.990621
    27  Cu   4.202940   4.811080   2.255711   3.445819   3.762926
    28  Cl   5.146271   5.608174   3.669185   4.582592   5.268298
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.739864   0.000000
    18  H    1.009640   2.386080   0.000000
    19  O    2.616178   4.235177   3.496373   0.000000
    20  C    1.470108   2.142497   2.047830   2.383472   0.000000
    21  H    3.416841   1.753114   3.542509   3.728337   2.167959
    22  C    2.392006   3.427519   3.232428   1.219355   1.511630
    23  H    1.009973   3.435023   1.616960   3.071393   2.042566
    24  O    3.604302   4.073033   4.399841   2.172237   2.437864
    25  H    2.110913   2.458773   2.606959   3.147777   1.086505
    26  H    3.845439   3.816569   4.532037   2.997672   2.484234
    27  Cu   2.070790   4.340339   2.647358   2.024320   2.946702
    28  Cl   4.257522   5.990372   4.694085   3.120906   4.827132
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.744720   0.000000
    23  H    4.135102   2.856667   0.000000
    24  O    2.889402   1.302440   3.963496   0.000000
    25  H    2.497055   2.125983   2.228689   2.645125   0.000000
    26  H    2.549643   1.905994   4.155688   0.960549   2.368117
    27  Cu   4.604308   2.788137   2.530582   4.034005   3.822123
    28  Cl   5.932111   4.213769   4.806397   5.175557   5.810075
                   26         27         28
    26  H    0.000000
    27  Cu   4.685486   0.000000
    28  Cl   6.008785   2.277638   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.285860   -1.740693   -0.925216
      2          6           0       -2.791917   -0.364220   -0.471720
      3          1           0       -2.512636   -2.498726   -0.860765
      4          1           0       -3.618494   -1.668236   -1.954866
      5          1           0       -4.128158   -2.075871   -0.330408
      6          7           0       -1.645467    0.107946   -1.271670
      7          1           0       -1.840640    1.034735   -1.623365
      8          1           0       -1.525094   -0.476849   -2.086332
      9          6           0       -2.407079   -0.365122    0.998752
     10          1           0       -3.610373    0.341518   -0.586559
     11          8           0       -3.368499   -0.518870    1.881665
     12          1           0       -4.249064   -0.541148    1.501415
     13          8           0       -1.267424   -0.239922    1.385764
     14          1           0        3.049795   -0.273040   -1.915727
     15          6           0        3.316502   -1.180678   -1.383376
     16          7           0        1.004942   -1.400875   -0.528811
     17          1           0        3.196518   -2.028942   -2.048476
     18          1           0        0.898030   -1.772951   -1.461282
     19          8           0        1.768003    0.651339    0.903161
     20          6           0        2.427216   -1.378772   -0.157511
     21          1           0        4.361985   -1.123954   -1.101854
     22          6           0        2.605592   -0.229732    0.808365
     23          1           0        0.505679   -2.026964    0.086651
     24          8           0        3.684459   -0.153531    1.534029
     25          1           0        2.702213   -2.302251    0.344540
     26          1           0        4.272800   -0.906579    1.436939
     27         29           0        0.119174    0.450623   -0.253969
     28         17           0       -0.129057    2.702638   -0.487303
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7420559      0.3361032      0.3034112
 Leave Link  202 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1568.2283621364 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2223
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    295.701 Ang**2
 GePol: Cavity volume                                =    305.374 Ang**3
 Leave Link  301 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.84D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 00:34:04 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999775   -0.018119   -0.010485    0.003307 Ang=  -2.43 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04991443834    
 Leave Link  401 at Thu Jul 22 00:34:10 2021, MaxMem=  4294967296 cpu:        73.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14825187.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2207.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1679    321.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    123.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.52D-10 for   1658   1619.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.05D-14 for    291.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.10D-14 for   1619    123.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for   1424.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.51D-16 for   2222   1432.
 E= -2747.54325400547    
 DIIS: error= 2.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54325400547     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 2.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-01 BMatP= 5.41D-01
 IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.08D-02 MaxDP=1.34D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.60D-02    CP:  1.58D+00
 E= -2745.14840883158     Delta-E=        2.394845173881 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.30D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.54325400547     IErMin= 1 ErrMin= 2.18D-02
 ErrMax= 6.30D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.91D+01 BMatP= 5.41D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D+00 0.260D-01
 Coeff:      0.974D+00 0.260D-01
 Gap=    -0.127 Goal=   None    Shift=    0.000
 Gap=     0.456 Goal=   None    Shift=    0.000
 RMSDP=1.41D-01 MaxDP=2.03D+01 DE= 2.39D+00 OVMax= 5.99D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.54D-03    CP:  1.01D+00 -7.64D-02
 E= -2747.57745806204     Delta-E=       -2.429049230451 Rises=F Damp=F
 DIIS: error= 3.57D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57745806204     IErMin= 3 ErrMin= 3.57D-03
 ErrMax= 3.57D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.83D-02 BMatP= 5.41D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-02 0.445D-01 0.948D+00
 Coeff:      0.759D-02 0.445D-01 0.948D+00
 Gap=     0.339 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.98D-03 MaxDP=6.07D-01 DE=-2.43D+00 OVMax= 1.06D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.15D-03    CP:  9.99D-01 -4.60D-02  7.40D-01
 E= -2747.58410693407     Delta-E=       -0.006648872038 Rises=F Damp=F
 DIIS: error= 5.46D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58410693407     IErMin= 4 ErrMin= 5.46D-04
 ErrMax= 5.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-03 BMatP= 5.83D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-02 0.396D-02 0.774D-01 0.923D+00
 Coeff:     -0.435D-02 0.396D-02 0.774D-01 0.923D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=2.87D-01 DE=-6.65D-03 OVMax= 8.59D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.03D-04    CP:  9.87D-01 -3.82D-02  6.53D-01  1.13D+00
 E= -2747.58440580590     Delta-E=       -0.000298871823 Rises=F Damp=F
 DIIS: error= 2.43D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58440580590     IErMin= 5 ErrMin= 2.43D-04
 ErrMax= 2.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-04 BMatP= 1.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-02-0.361D-03 0.146D-01 0.361D+00 0.627D+00
 Coeff:     -0.230D-02-0.361D-03 0.146D-01 0.361D+00 0.627D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.02D-04 MaxDP=8.98D-02 DE=-2.99D-04 OVMax= 2.45D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.70D-04    CP:  9.91D-01 -4.07D-02  6.82D-01  1.07D+00  8.24D-01
 E= -2747.58451361972     Delta-E=       -0.000107813825 Rises=F Damp=F
 DIIS: error= 1.48D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58451361972     IErMin= 6 ErrMin= 1.48D-04
 ErrMax= 1.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.88D-05 BMatP= 4.88D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02-0.637D-03 0.128D-01 0.393D-01 0.246D+00 0.703D+00
 Coeff:     -0.105D-02-0.637D-03 0.128D-01 0.393D-01 0.246D+00 0.703D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.04D-04 MaxDP=5.92D-02 DE=-1.08D-04 OVMax= 1.79D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.01D-04    CP:  9.93D-01 -4.28D-02  7.00D-01  1.03D+00  7.57D-01
                    CP:  1.21D+00
 E= -2747.58454295945     Delta-E=       -0.000029339726 Rises=F Damp=F
 DIIS: error= 9.24D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58454295945     IErMin= 7 ErrMin= 9.24D-05
 ErrMax= 9.24D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-05 BMatP= 9.88D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.153D-03 0.770D-02-0.651D-01-0.578D-01 0.237D+00
 Coeff-Com:  0.879D+00
 Coeff:     -0.129D-03-0.153D-03 0.770D-02-0.651D-01-0.578D-01 0.237D+00
 Coeff:      0.879D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.67D-04 MaxDP=3.34D-02 DE=-2.93D-05 OVMax= 2.23D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.89D-05    CP:  9.94D-01 -4.40D-02  7.10D-01  1.01D+00  7.33D-01
                    CP:  1.33D+00  1.51D+00
 E= -2747.58456004840     Delta-E=       -0.000017088950 Rises=F Damp=F
 DIIS: error= 7.50D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58456004840     IErMin= 8 ErrMin= 7.50D-05
 ErrMax= 7.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-06 BMatP= 2.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.272D-04-0.263D-02-0.103D-01-0.484D-01-0.101D+00
 Coeff-Com:  0.174D+00 0.989D+00
 Coeff:      0.122D-03 0.272D-04-0.263D-02-0.103D-01-0.484D-01-0.101D+00
 Coeff:      0.174D+00 0.989D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.84D-05 MaxDP=9.47D-03 DE=-1.71D-05 OVMax= 2.30D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  9.94D-01 -4.42D-02  7.13D-01  1.00D+00  7.26D-01
                    CP:  1.44D+00  1.61D+00  1.14D+00
 E= -2747.58457241934     Delta-E=       -0.000012370940 Rises=F Damp=F
 DIIS: error= 6.86D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58457241934     IErMin= 9 ErrMin= 6.86D-05
 ErrMax= 6.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.10D-06 BMatP= 7.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.865D-04 0.839D-04-0.152D-02 0.166D-01 0.978D-02-0.939D-01
 Coeff-Com: -0.304D+00 0.852D-01 0.129D+01
 Coeff:      0.865D-04 0.839D-04-0.152D-02 0.166D-01 0.978D-02-0.939D-01
 Coeff:     -0.304D+00 0.852D-01 0.129D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.47D-05 MaxDP=1.50D-02 DE=-1.24D-05 OVMax= 3.11D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  9.95D-01 -4.46D-02  7.17D-01  9.95D-01  7.09D-01
                    CP:  1.50D+00  1.77D+00  1.61D+00  1.85D+00
 E= -2747.58458617696     Delta-E=       -0.000013757628 Rises=F Damp=F
 DIIS: error= 5.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58458617696     IErMin=10 ErrMin= 5.52D-05
 ErrMax= 5.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-06 BMatP= 5.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-04-0.266D-04 0.193D-02 0.133D-01 0.584D-01 0.967D-01
 Coeff-Com: -0.284D+00-0.123D+01 0.468D+00 0.187D+01
 Coeff:     -0.665D-04-0.266D-04 0.193D-02 0.133D-01 0.584D-01 0.967D-01
 Coeff:     -0.284D+00-0.123D+01 0.468D+00 0.187D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-04 MaxDP=2.53D-02 DE=-1.38D-05 OVMax= 6.50D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.61D-05    CP:  9.96D-01 -4.53D-02  7.23D-01  9.82D-01  6.82D-01
                    CP:  1.61D+00  1.97D+00  2.18D+00  3.00D+00  2.95D+00
 E= -2747.58460655949     Delta-E=       -0.000020382525 Rises=F Damp=F
 DIIS: error= 3.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58460655949     IErMin=11 ErrMin= 3.17D-05
 ErrMax= 3.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-06 BMatP= 3.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.780D-04-0.450D-04-0.128D-03-0.586D-02 0.143D-01 0.101D+00
 Coeff-Com:  0.180D+00-0.511D+00-0.739D+00 0.534D+00 0.143D+01
 Coeff:     -0.780D-04-0.450D-04-0.128D-03-0.586D-02 0.143D-01 0.101D+00
 Coeff:      0.180D+00-0.511D+00-0.739D+00 0.534D+00 0.143D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.77D-05 MaxDP=1.26D-02 DE=-2.04D-05 OVMax= 5.79D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.55D-05    CP:  9.96D-01 -4.56D-02  7.27D-01  9.77D-01  6.66D-01
                    CP:  1.69D+00  1.94D+00  2.46D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00
 E= -2747.58461580879     Delta-E=       -0.000009249305 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58461580879     IErMin=12 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-05 0.184D-05-0.192D-02-0.408D-02-0.130D-01-0.226D-03
 Coeff-Com:  0.161D+00 0.246D+00-0.322D+00-0.512D+00 0.316D+00 0.113D+01
 Coeff:     -0.321D-05 0.184D-05-0.192D-02-0.408D-02-0.130D-01-0.226D-03
 Coeff:      0.161D+00 0.246D+00-0.322D+00-0.512D+00 0.316D+00 0.113D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.67D-05 MaxDP=7.86D-03 DE=-9.25D-06 OVMax= 2.47D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  9.97D-01 -4.57D-02  7.27D-01  9.77D-01  6.58D-01
                    CP:  1.73D+00  1.90D+00  2.42D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.49D+00
 E= -2747.58461728353     Delta-E=       -0.000001474735 Rises=F Damp=F
 DIIS: error= 6.95D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58461728353     IErMin=13 ErrMin= 6.95D-06
 ErrMax= 6.95D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-07 BMatP= 4.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04 0.724D-05-0.116D-02-0.647D-03-0.764D-02-0.154D-01
 Coeff-Com:  0.369D-01 0.183D+00 0.560D-02-0.310D+00-0.138D+00 0.483D+00
 Coeff-Com:  0.764D+00
 Coeff:      0.197D-04 0.724D-05-0.116D-02-0.647D-03-0.764D-02-0.154D-01
 Coeff:      0.369D-01 0.183D+00 0.560D-02-0.310D+00-0.138D+00 0.483D+00
 Coeff:      0.764D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.19D-05 MaxDP=1.87D-03 DE=-1.47D-06 OVMax= 6.02D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  9.97D-01 -4.58D-02  7.27D-01  9.78D-01  6.57D-01
                    CP:  1.74D+00  1.89D+00  2.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.63D+00  1.44D+00
 E= -2747.58461744320     Delta-E=       -0.000000159674 Rises=F Damp=F
 DIIS: error= 5.56D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58461744320     IErMin=14 ErrMin= 5.56D-06
 ErrMax= 5.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.93D-08 BMatP= 1.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.830D-05 0.113D-05 0.829D-04 0.636D-03 0.168D-02-0.803D-03
 Coeff-Com: -0.290D-01-0.285D-01 0.737D-01 0.603D-01-0.974D-01-0.162D+00
 Coeff-Com:  0.203D+00 0.979D+00
 Coeff:      0.830D-05 0.113D-05 0.829D-04 0.636D-03 0.168D-02-0.803D-03
 Coeff:     -0.290D-01-0.285D-01 0.737D-01 0.603D-01-0.974D-01-0.162D+00
 Coeff:      0.203D+00 0.979D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.06D-06 MaxDP=8.42D-04 DE=-1.60D-07 OVMax= 2.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  9.97D-01 -4.58D-02  7.27D-01  9.79D-01  6.57D-01
                    CP:  1.75D+00  1.88D+00  2.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.70D+00  1.65D+00  1.66D+00
 E= -2747.58461750839     Delta-E=       -0.000000065183 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58461750839     IErMin=15 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-08 BMatP= 3.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-05-0.714D-06 0.516D-03 0.328D-03 0.308D-02 0.451D-02
 Coeff-Com: -0.250D-01-0.756D-01 0.261D-01 0.137D+00 0.127D-01-0.243D+00
 Coeff-Com: -0.203D+00 0.378D+00 0.985D+00
 Coeff:     -0.332D-05-0.714D-06 0.516D-03 0.328D-03 0.308D-02 0.451D-02
 Coeff:     -0.250D-01-0.756D-01 0.261D-01 0.137D+00 0.127D-01-0.243D+00
 Coeff:     -0.203D+00 0.378D+00 0.985D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.81D-06 MaxDP=6.52D-04 DE=-6.52D-08 OVMax= 1.37D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.11D-06    CP:  9.97D-01 -4.58D-02  7.27D-01  9.79D-01  6.57D-01
                    CP:  1.76D+00  1.88D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.74D+00  1.80D+00  2.18D+00  1.77D+00
 E= -2747.58461755948     Delta-E=       -0.000000051098 Rises=F Damp=F
 DIIS: error= 4.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58461755948     IErMin=16 ErrMin= 4.03D-06
 ErrMax= 4.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-08 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.613D-05-0.119D-05-0.294D-04-0.448D-03-0.160D-02-0.156D-02
 Coeff-Com:  0.213D-01 0.354D-01-0.503D-01-0.606D-01 0.543D-01 0.143D+00
 Coeff-Com: -0.960D-01-0.721D+00-0.180D+00 0.186D+01
 Coeff:     -0.613D-05-0.119D-05-0.294D-04-0.448D-03-0.160D-02-0.156D-02
 Coeff:      0.213D-01 0.354D-01-0.503D-01-0.606D-01 0.543D-01 0.143D+00
 Coeff:     -0.960D-01-0.721D+00-0.180D+00 0.186D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.69D-06 MaxDP=1.16D-03 DE=-5.11D-08 OVMax= 2.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.97D-01 -4.58D-02  7.27D-01  9.79D-01  6.57D-01
                    CP:  1.77D+00  1.87D+00  2.38D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.79D+00  1.95D+00  2.71D+00  2.84D+00
                    CP:  3.00D+00
 E= -2747.58461762464     Delta-E=       -0.000000065153 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58461762464     IErMin=17 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.02D-09 BMatP= 1.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.987D-06-0.109D-05-0.465D-03-0.212D-03-0.278D-02-0.449D-02
 Coeff-Com:  0.278D-01 0.767D-01-0.406D-01-0.133D+00 0.742D-02 0.245D+00
 Coeff-Com:  0.131D+00-0.603D+00-0.887D+00 0.761D+00 0.142D+01
 Coeff:     -0.987D-06-0.109D-05-0.465D-03-0.212D-03-0.278D-02-0.449D-02
 Coeff:      0.278D-01 0.767D-01-0.406D-01-0.133D+00 0.742D-02 0.245D+00
 Coeff:      0.131D+00-0.603D+00-0.887D+00 0.761D+00 0.142D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.64D-06 MaxDP=8.70D-04 DE=-6.52D-08 OVMax= 2.78D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  9.97D-01 -4.58D-02  7.28D-01  9.78D-01  6.56D-01
                    CP:  1.78D+00  1.86D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.85D+00  2.08D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.59D+00
 E= -2747.58461766994     Delta-E=       -0.000000045300 Rises=F Damp=F
 DIIS: error= 1.38D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58461766994     IErMin=18 ErrMin= 1.38D-06
 ErrMax= 1.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-09 BMatP= 8.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05 0.858D-06-0.132D-03 0.154D-03-0.379D-04-0.512D-03
 Coeff-Com: -0.200D-02 0.560D-02 0.999D-02-0.930D-02-0.204D-01 0.290D-02
 Coeff-Com:  0.847D-01 0.160D+00-0.161D+00-0.674D+00 0.389D+00 0.121D+01
 Coeff:      0.217D-05 0.858D-06-0.132D-03 0.154D-03-0.379D-04-0.512D-03
 Coeff:     -0.200D-02 0.560D-02 0.999D-02-0.930D-02-0.204D-01 0.290D-02
 Coeff:      0.847D-01 0.160D+00-0.161D+00-0.674D+00 0.389D+00 0.121D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.10D-06 MaxDP=5.11D-04 DE=-4.53D-08 OVMax= 1.71D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  9.97D-01 -4.58D-02  7.28D-01  9.78D-01  6.56D-01
                    CP:  1.79D+00  1.86D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00  2.15D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00
 E= -2747.58461768209     Delta-E=       -0.000000012150 Rises=F Damp=F
 DIIS: error= 5.07D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58461768209     IErMin=19 ErrMin= 5.07D-07
 ErrMax= 5.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.04D-10 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-06-0.133D-07 0.136D-03-0.544D-06 0.791D-03 0.151D-02
 Coeff-Com: -0.756D-02-0.230D-01 0.983D-02 0.387D-01 0.106D-02-0.680D-01
 Coeff-Com: -0.421D-01 0.157D+00 0.263D+00-0.173D+00-0.438D+00-0.515D-01
 Coeff-Com:  0.133D+01
 Coeff:      0.362D-06-0.133D-07 0.136D-03-0.544D-06 0.791D-03 0.151D-02
 Coeff:     -0.756D-02-0.230D-01 0.983D-02 0.387D-01 0.106D-02-0.680D-01
 Coeff:     -0.421D-01 0.157D+00 0.263D+00-0.173D+00-0.438D+00-0.515D-01
 Coeff:      0.133D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=3.34D-04 DE=-1.21D-08 OVMax= 5.86D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.83D-07    CP:  9.97D-01 -4.58D-02  7.28D-01  9.78D-01  6.56D-01
                    CP:  1.79D+00  1.86D+00  2.39D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  2.19D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  1.57D+00
 E= -2747.58461768379     Delta-E=       -0.000000001700 Rises=F Damp=F
 DIIS: error= 2.49D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768379     IErMin=20 ErrMin= 2.49D-07
 ErrMax= 2.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-10 BMatP= 5.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-06-0.674D-07 0.310D-04-0.395D-04 0.111D-04 0.188D-03
 Coeff-Com:  0.830D-03-0.173D-02-0.234D-02 0.217D-02 0.468D-02-0.245D-03
 Coeff-Com: -0.203D-01-0.426D-01 0.328D-01 0.176D+00-0.949D-01-0.295D+00
 Coeff-Com:  0.178D-01 0.122D+01
 Coeff:     -0.345D-06-0.674D-07 0.310D-04-0.395D-04 0.111D-04 0.188D-03
 Coeff:      0.830D-03-0.173D-02-0.234D-02 0.217D-02 0.468D-02-0.245D-03
 Coeff:     -0.203D-01-0.426D-01 0.328D-01 0.176D+00-0.949D-01-0.295D+00
 Coeff:      0.178D-01 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.79D-07 MaxDP=7.97D-05 DE=-1.70D-09 OVMax= 1.60D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58461768409     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 9.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768409     IErMin=20 ErrMin= 9.78D-08
 ErrMax= 9.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-06-0.271D-04 0.507D-05-0.161D-03-0.311D-03 0.162D-02
 Coeff-Com:  0.473D-02-0.222D-02-0.788D-02 0.697D-04 0.143D-01 0.624D-02
 Coeff-Com: -0.412D-01-0.521D-01 0.677D-01 0.808D-01-0.409D-01-0.288D+00
 Coeff-Com:  0.188D+00 0.107D+01
 Coeff:     -0.124D-06-0.271D-04 0.507D-05-0.161D-03-0.311D-03 0.162D-02
 Coeff:      0.473D-02-0.222D-02-0.788D-02 0.697D-04 0.143D-01 0.624D-02
 Coeff:     -0.412D-01-0.521D-01 0.677D-01 0.808D-01-0.409D-01-0.288D+00
 Coeff:      0.188D+00 0.107D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.05D-07 MaxDP=5.13D-05 DE=-3.07D-10 OVMax= 4.75D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.00D+00
 E= -2747.58461768418     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768418     IErMin=20 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.62D-12 BMatP= 2.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.496D-05-0.300D-04-0.560D-04 0.209D-03 0.122D-02
 Coeff-Com: -0.182D-03-0.201D-02-0.630D-03 0.299D-02 0.554D-02 0.815D-05
 Coeff-Com: -0.176D-01-0.244D-01 0.380D-01 0.573D-01-0.666D-01-0.234D+00
 Coeff-Com:  0.245D+00 0.995D+00
 Coeff:     -0.128D-04 0.496D-05-0.300D-04-0.560D-04 0.209D-03 0.122D-02
 Coeff:     -0.182D-03-0.201D-02-0.630D-03 0.299D-02 0.554D-02 0.815D-05
 Coeff:     -0.176D-01-0.244D-01 0.380D-01 0.573D-01-0.666D-01-0.234D+00
 Coeff:      0.245D+00 0.995D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=2.67D-05 DE=-8.64D-11 OVMax= 1.92D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.00D+00  1.40D+00
 E= -2747.58461768428     Delta-E=       -0.000000000097 Rises=F Damp=F
 DIIS: error= 5.77D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768428     IErMin=20 ErrMin= 5.77D-08
 ErrMax= 5.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-12 BMatP= 8.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.381D-06 0.182D-04 0.246D-04-0.237D-03-0.483D-03 0.371D-03
 Coeff-Com:  0.799D-03-0.210D-03-0.171D-02 0.827D-03 0.866D-02 0.484D-02
 Coeff-Com: -0.231D-01-0.545D-02 0.294D-01 0.459D-01-0.113D+00-0.209D+00
 Coeff-Com:  0.264D+00 0.999D+00
 Coeff:      0.381D-06 0.182D-04 0.246D-04-0.237D-03-0.483D-03 0.371D-03
 Coeff:      0.799D-03-0.210D-03-0.171D-02 0.827D-03 0.866D-02 0.484D-02
 Coeff:     -0.231D-01-0.545D-02 0.294D-01 0.459D-01-0.113D+00-0.209D+00
 Coeff:      0.264D+00 0.999D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.62D-08 MaxDP=4.68D-06 DE=-9.73D-11 OVMax= 1.51D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.54D-08    CP:  1.00D+00  1.49D+00  1.07D+00
 E= -2747.58461768424     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 5.01D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58461768428     IErMin=20 ErrMin= 5.01D-08
 ErrMax= 5.01D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-12 BMatP= 3.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.672D-05-0.280D-04 0.608D-04 0.145D-03-0.823D-04-0.223D-03
 Coeff-Com:  0.623D-04 0.455D-03-0.352D-03-0.186D-02 0.242D-03 0.697D-02
 Coeff-Com: -0.397D-02-0.109D-01 0.542D-02 0.585D-01-0.568D-01-0.264D+00
 Coeff-Com:  0.238D-01 0.124D+01
 Coeff:     -0.672D-05-0.280D-04 0.608D-04 0.145D-03-0.823D-04-0.223D-03
 Coeff:      0.623D-04 0.455D-03-0.352D-03-0.186D-02 0.242D-03 0.697D-02
 Coeff:     -0.397D-02-0.109D-01 0.542D-02 0.585D-01-0.568D-01-0.264D+00
 Coeff:      0.238D-01 0.124D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.47D-08 MaxDP=5.68D-06 DE= 4.18D-11 OVMax= 1.80D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.27D-08    CP:  1.00D+00  1.51D+00  1.38D+00  1.51D+00
 E= -2747.58461768423     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 4.14D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58461768428     IErMin=20 ErrMin= 4.14D-08
 ErrMax= 4.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-12 BMatP= 2.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.515D-05 0.128D-03 0.197D-03-0.246D-03-0.367D-03 0.180D-03
 Coeff-Com:  0.986D-03-0.492D-03-0.570D-02-0.364D-02 0.154D-01 0.456D-02
 Coeff-Com: -0.192D-01-0.378D-01 0.850D-01 0.171D+00-0.207D+00-0.873D+00
 Coeff-Com:  0.737D-01 0.180D+01
 Coeff:      0.515D-05 0.128D-03 0.197D-03-0.246D-03-0.367D-03 0.180D-03
 Coeff:      0.986D-03-0.492D-03-0.570D-02-0.364D-02 0.154D-01 0.456D-02
 Coeff:     -0.192D-01-0.378D-01 0.850D-01 0.171D+00-0.207D+00-0.873D+00
 Coeff:      0.737D-01 0.180D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.94D-08 MaxDP=1.43D-05 DE= 7.28D-12 OVMax= 3.20D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.46D-08    CP:  1.00D+00  1.55D+00  2.13D+00  1.97D+00  2.94D+00
 E= -2747.58461768429     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768429     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.84D-13 BMatP= 1.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.439D-04 0.837D-04-0.688D-04-0.823D-04 0.417D-04 0.480D-04
 Coeff-Com: -0.564D-03-0.231D-02-0.289D-03 0.657D-02 0.823D-03-0.720D-02
 Coeff-Com: -0.140D-01 0.123D-01 0.786D-01 0.643D-01-0.278D+00-0.703D+00
 Coeff-Com:  0.378D+00 0.147D+01
 Coeff:      0.439D-04 0.837D-04-0.688D-04-0.823D-04 0.417D-04 0.480D-04
 Coeff:     -0.564D-03-0.231D-02-0.289D-03 0.657D-02 0.823D-03-0.720D-02
 Coeff:     -0.140D-01 0.123D-01 0.786D-01 0.643D-01-0.278D+00-0.703D+00
 Coeff:      0.378D+00 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.47D-08 MaxDP=6.63D-06 DE=-6.00D-11 OVMax= 3.16D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.00D+00  1.63D+00  2.50D+00  2.71D+00  3.00D+00
                    CP:  1.63D+00
 E= -2747.58461768429     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58461768429     IErMin=20 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-13 BMatP= 7.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.241D-04-0.234D-04 0.131D-04 0.391D-04-0.217D-04 0.325D-03
 Coeff-Com:  0.123D-02 0.444D-03-0.531D-02-0.246D-03 0.859D-02 0.118D-01
 Coeff-Com: -0.442D-01-0.512D-01 0.150D+00 0.350D+00-0.331D+00-0.835D+00
 Coeff-Com:  0.527D+00 0.122D+01
 Coeff:     -0.241D-04-0.234D-04 0.131D-04 0.391D-04-0.217D-04 0.325D-03
 Coeff:      0.123D-02 0.444D-03-0.531D-02-0.246D-03 0.859D-02 0.118D-01
 Coeff:     -0.442D-01-0.512D-01 0.150D+00 0.350D+00-0.331D+00-0.835D+00
 Coeff:      0.527D+00 0.122D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.39D-08 MaxDP=8.86D-06 DE=-3.64D-12 OVMax= 2.33D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.68D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.85D+00
 E= -2747.58461768426     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.63D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58461768429     IErMin=20 ErrMin= 3.63D-09
 ErrMax= 3.63D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.68D-14 BMatP= 2.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.920D-05-0.216D-04-0.982D-05 0.528D-04 0.400D-03 0.106D-02
 Coeff-Com: -0.187D-03-0.413D-02 0.644D-03 0.590D-02 0.562D-02-0.220D-01
 Coeff-Com: -0.281D-01 0.519D-01 0.167D+00 0.787D-02-0.351D+00-0.124D+00
 Coeff-Com:  0.424D+00 0.865D+00
 Coeff:     -0.920D-05-0.216D-04-0.982D-05 0.528D-04 0.400D-03 0.106D-02
 Coeff:     -0.187D-03-0.413D-02 0.644D-03 0.590D-02 0.562D-02-0.220D-01
 Coeff:     -0.281D-01 0.519D-01 0.167D+00 0.787D-02-0.351D+00-0.124D+00
 Coeff:      0.424D+00 0.865D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=2.78D-06 DE= 3.18D-11 OVMax= 5.96D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  7.91D-09    CP:  1.00D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  2.05D+00  1.32D+00
 E= -2747.58461768427     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.17D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58461768429     IErMin=20 ErrMin= 1.17D-09
 ErrMax= 1.17D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.56D-15 BMatP= 5.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-06 0.100D-04 0.231D-04-0.116D-03-0.384D-03-0.106D-03
 Coeff-Com:  0.142D-02 0.351D-04-0.215D-02-0.220D-02 0.100D-01 0.621D-02
 Coeff-Com: -0.304D-01-0.514D-01 0.808D-01 0.111D+00-0.118D+00-0.181D+00
 Coeff-Com:  0.986D-01 0.108D+01
 Coeff:     -0.441D-06 0.100D-04 0.231D-04-0.116D-03-0.384D-03-0.106D-03
 Coeff:      0.142D-02 0.351D-04-0.215D-02-0.220D-02 0.100D-01 0.621D-02
 Coeff:     -0.304D-01-0.514D-01 0.808D-01 0.111D+00-0.118D+00-0.181D+00
 Coeff:      0.986D-01 0.108D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.43D-09 MaxDP=5.87D-07 DE=-1.09D-11 OVMax= 1.52D-07

 Error on total polarization charges =  0.01455
 SCF Done:  E(UBHandHLYP) =  -2747.58461768     A.U. after   29 cycles
            NFock= 29  Conv=0.44D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739132569872D+03 PE=-9.643571748184D+03 EE= 2.588626198492D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 22 00:38:35 2021, MaxMem=  4294967296 cpu:      4220.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14645838D+03


 **** Warning!!: The largest beta MO coefficient is  0.14947305D+03

 Leave Link  801 at Thu Jul 22 00:38:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 00:38:37 2021, MaxMem=  4294967296 cpu:        24.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 00:38:37 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 00:43:06 2021, MaxMem=  4294967296 cpu:      4270.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.83D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.26D+00 4.88D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 1.86D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.34D-03 7.86D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.47D-05 7.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-07 3.92D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-09 4.97D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.82D-11 3.98D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.12D-15 3.66D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-15 6.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 01:01:07 2021, MaxMem=  4294967296 cpu:     17263.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 22 01:01:16 2021, MaxMem=  4294967296 cpu:       142.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 01:01:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 01:04:52 2021, MaxMem=  4294967296 cpu:      3444.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.42604796D-01-6.26924672D+00-2.58798253D+00
 Polarizability= 1.72576169D+02-3.91468567D+00 1.53931242D+02
                 4.44132048D+00 2.08740191D+00 1.39001495D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000109198   -0.000443735    0.000099391
      2        6          -0.000202642    0.000007020    0.000050757
      3        1           0.002570468   -0.001132422   -0.000662528
      4        1          -0.000175212    0.000253789    0.000109212
      5        1          -0.000434714   -0.000698293   -0.000135198
      6        7          -0.000149544    0.000009771    0.000126189
      7        1          -0.000240715    0.000322161    0.000481464
      8        1           0.000428199    0.000570146   -0.000606981
      9        6          -0.000255227   -0.000176888   -0.000095774
     10        1           0.000072222   -0.000109808   -0.000396609
     11        8          -0.000123178    0.000273034   -0.000215394
     12        1           0.000249742    0.000343827    0.000296076
     13        8          -0.000018951   -0.000113527    0.000784025
     14        1           0.000018002   -0.000088221    0.000038159
     15        6           0.000075637   -0.000003911    0.000126196
     16        7           0.000307413    0.000024139   -0.000355636
     17        1          -0.000021980   -0.000038060    0.000012056
     18        1          -0.000320282    0.000042049   -0.000022161
     19        8          -0.000202483    0.000010274    0.000046040
     20        6          -0.000062251   -0.000152036    0.000050556
     21        1           0.000098933    0.000053405    0.000122833
     22        6          -0.000107738    0.000108991   -0.000293411
     23        1          -0.001136186    0.001357573    0.000402234
     24        8          -0.000118984   -0.000113268    0.000079478
     25        1           0.000204305   -0.000008182    0.000074180
     26        1          -0.000113551   -0.000084586   -0.000019995
     27       29          -0.000572133   -0.000166206    0.000340825
     28       17           0.000121650   -0.000047038   -0.000435983
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002570468 RMS     0.000445332
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 01:04:52 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003653609 RMS     0.000859155
 Search for a local minimum.
 Step number  18 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .85916D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  4.73D-04 DEPred=-4.98D-04 R=-9.49D-01
 Trust test=-9.49D-01 RLast= 6.10D-01 DXMaxT set to 1.06D-01
 ITU= -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.62774.
 Iteration  1 RMS(Cart)=  0.08415737 RMS(Int)=  0.00229196
 Iteration  2 RMS(Cart)=  0.00376973 RMS(Int)=  0.00010829
 Iteration  3 RMS(Cart)=  0.00000405 RMS(Int)=  0.00010825
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010825
 ITry= 1 IFail=0 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89339  -0.00264  -0.00352   0.00000  -0.00352   2.88987
    R2        2.04985   0.00124   0.00080   0.00000   0.00080   2.05065
    R3        2.04935   0.00015   0.00033   0.00000   0.00033   2.04968
    R4        2.04894   0.00019  -0.00010   0.00000  -0.00010   2.04885
    R5        2.78836  -0.00191  -0.00249   0.00000  -0.00249   2.78586
    R6        2.87238  -0.00078  -0.00107   0.00000  -0.00107   2.87131
    R7        2.05375  -0.00005  -0.00004   0.00000  -0.00004   2.05370
    R8        1.90920  -0.00003   0.00037   0.00000   0.00037   1.90958
    R9        1.90867  -0.00005  -0.00001   0.00000  -0.00001   1.90866
   R10        3.90360  -0.00187  -0.01259   0.00000  -0.01259   3.89101
   R11        2.48375  -0.00007  -0.00107   0.00000  -0.00107   2.48268
   R12        2.28670  -0.00026   0.00004   0.00000   0.00004   2.28674
   R13        1.81304  -0.00008   0.00003   0.00000   0.00003   1.81307
   R14        2.05132   0.00008   0.00011   0.00000   0.00011   2.05143
   R15        2.04955  -0.00001  -0.00001   0.00000  -0.00001   2.04954
   R16        2.88628   0.00035   0.00086   0.00000   0.00086   2.88715
   R17        2.04886   0.00005  -0.00002   0.00000  -0.00002   2.04883
   R18        1.90794   0.00002   0.00021   0.00000   0.00021   1.90816
   R19        2.77810   0.00024   0.00015   0.00000   0.00007   2.77817
   R20        1.90857   0.00112   0.00077   0.00000   0.00077   1.90935
   R21        3.91323   0.00030   0.01858   0.00000   0.01868   3.93191
   R22        2.30425   0.00009  -0.00004   0.00000  -0.00010   2.30415
   R23        3.82541  -0.00053  -0.01335   0.00000  -0.01326   3.81215
   R24        2.85657   0.00055   0.00034   0.00000   0.00020   2.85677
   R25        2.05320   0.00002   0.00011   0.00000   0.00011   2.05331
   R26        2.46126  -0.00020  -0.00062   0.00000  -0.00062   2.46063
   R27        1.81517  -0.00012  -0.00010   0.00000  -0.00010   1.81508
   R28        4.30411  -0.00004   0.01018   0.00000   0.01018   4.31430
    A1        1.96133  -0.00365  -0.01243   0.00000  -0.01243   1.94890
    A2        1.89663   0.00110   0.00613   0.00000   0.00613   1.90276
    A3        1.94555  -0.00034  -0.00090   0.00000  -0.00089   1.94465
    A4        1.89837   0.00108   0.00134   0.00000   0.00133   1.89970
    A5        1.88087   0.00199   0.00505   0.00000   0.00506   1.88594
    A6        1.87888  -0.00002   0.00129   0.00000   0.00129   1.88017
    A7        1.95817  -0.00202  -0.01068   0.00000  -0.01060   1.94757
    A8        1.94731  -0.00009  -0.01518   0.00000  -0.01512   1.93219
    A9        1.88551   0.00124   0.01031   0.00000   0.01026   1.89577
   A10        1.90493   0.00056  -0.00273   0.00000  -0.00259   1.90235
   A11        1.89657   0.00089   0.00864   0.00000   0.00862   1.90520
   A12        1.86845  -0.00047   0.01092   0.00000   0.01089   1.87935
   A13        1.90940   0.00079   0.00533   0.00000   0.00531   1.91471
   A14        1.92261   0.00118  -0.00414   0.00000  -0.00410   1.91851
   A15        2.03725  -0.00365  -0.00961   0.00000  -0.00958   2.02767
   A16        1.84770  -0.00040   0.00059   0.00000   0.00058   1.84828
   A17        1.75621   0.00232   0.01328   0.00000   0.01326   1.76947
   A18        1.97318   0.00017  -0.00260   0.00000  -0.00254   1.97064
   A19        2.05413   0.00006   0.00261   0.00000   0.00262   2.05675
   A20        2.15052  -0.00087  -0.00499   0.00000  -0.00497   2.14555
   A21        2.07851   0.00081   0.00214   0.00000   0.00216   2.08067
   A22        1.99089  -0.00061  -0.00142   0.00000  -0.00142   1.98946
   A23        1.90290  -0.00001   0.00047   0.00000   0.00047   1.90337
   A24        1.93799   0.00000  -0.00047   0.00000  -0.00047   1.93752
   A25        1.89707  -0.00008  -0.00030   0.00000  -0.00030   1.89677
   A26        1.90322  -0.00004   0.00035   0.00000   0.00035   1.90357
   A27        1.88265  -0.00009   0.00043   0.00000   0.00043   1.88308
   A28        1.93888   0.00021  -0.00043   0.00000  -0.00043   1.93845
   A29        1.91904   0.00035  -0.00088   0.00000  -0.00075   1.91829
   A30        1.85669  -0.00051  -0.00441   0.00000  -0.00447   1.85222
   A31        1.98973  -0.00007  -0.01575   0.00000  -0.01579   1.97393
   A32        1.91098   0.00055   0.00332   0.00000   0.00327   1.91425
   A33        1.94643  -0.00058  -0.00937   0.00000  -0.00918   1.93725
   A34        1.83582   0.00030   0.02883   0.00000   0.02881   1.86463
   A35        2.03020  -0.00040   0.00179   0.00000   0.00200   2.03220
   A36        1.94178  -0.00010  -0.00055   0.00000  -0.00053   1.94125
   A37        1.92361   0.00004  -0.00131   0.00000  -0.00122   1.92239
   A38        1.91106  -0.00002  -0.00067   0.00000  -0.00070   1.91037
   A39        1.86186   0.00008   0.00199   0.00000   0.00188   1.86374
   A40        1.92708   0.00000   0.00095   0.00000   0.00099   1.92807
   A41        1.89754   0.00000  -0.00036   0.00000  -0.00037   1.89717
   A42        2.11515   0.00025   0.00078   0.00000   0.00072   2.11587
   A43        2.07534  -0.00034  -0.00049   0.00000  -0.00046   2.07488
   A44        2.09234   0.00009  -0.00033   0.00000  -0.00030   2.09204
   A45        1.98797  -0.00005  -0.00055   0.00000  -0.00055   1.98743
   A46        1.72308  -0.00268  -0.00452   0.00000  -0.00419   1.71889
   A47        1.59125   0.00238   0.01117   0.00000   0.01166   1.60290
   A48        1.38586   0.00053   0.00133   0.00000   0.00110   1.38696
   A49        2.73145   0.00045  -0.04989   0.00000  -0.04985   2.68160
   A50        1.62011  -0.00025   0.00212   0.00000   0.00123   1.62134
   A51        3.10894  -0.00215  -0.00319   0.00000  -0.00309   3.10585
   A52        3.24901   0.00042   0.01362   0.00000   0.01360   3.26261
    D1        1.02859  -0.00049  -0.00825   0.00000  -0.00828   1.02031
    D2       -1.11524   0.00034   0.01339   0.00000   0.01344  -1.10180
    D3        3.11874   0.00020   0.00262   0.00000   0.00263   3.12137
    D4       -1.07317  -0.00027  -0.00615   0.00000  -0.00619  -1.07935
    D5        3.06619   0.00055   0.01550   0.00000   0.01554   3.08173
    D6        1.01698   0.00042   0.00473   0.00000   0.00473   1.02171
    D7       -3.14102  -0.00074  -0.01108   0.00000  -0.01112   3.13104
    D8        0.99833   0.00009   0.01057   0.00000   0.01060   1.00894
    D9       -1.05087  -0.00005  -0.00020   0.00000  -0.00021  -1.05108
   D10        2.22837   0.00107   0.11471   0.00000   0.11471   2.34308
   D11        0.20418   0.00043   0.11329   0.00000   0.11329   0.31747
   D12       -2.07670   0.00237   0.12945   0.00000   0.12947  -1.94723
   D13       -1.88724  -0.00005   0.08644   0.00000   0.08644  -1.80080
   D14        2.37176  -0.00069   0.08502   0.00000   0.08501   2.45677
   D15        0.09088   0.00125   0.10118   0.00000   0.10119   0.19207
   D16        0.14469   0.00019   0.10287   0.00000   0.10287   0.24756
   D17       -1.87950  -0.00045   0.10146   0.00000   0.10144  -1.77806
   D18        2.12280   0.00149   0.11762   0.00000   0.11763   2.24043
   D19       -1.18080  -0.00067  -0.04836   0.00000  -0.04837  -1.22918
   D20        1.95299  -0.00092  -0.06281   0.00000  -0.06283   1.89015
   D21        2.92843   0.00158  -0.02295   0.00000  -0.02293   2.90549
   D22       -0.22097   0.00134  -0.03740   0.00000  -0.03740  -0.25836
   D23        0.87867   0.00049  -0.03785   0.00000  -0.03784   0.84083
   D24       -2.27073   0.00024  -0.05231   0.00000  -0.05230  -2.32303
   D25        1.62743  -0.00082  -0.00501   0.00000  -0.00515   1.62228
   D26       -1.88745  -0.00040  -0.05651   0.00000  -0.05640  -1.94384
   D27       -2.59246  -0.00007   0.00564   0.00000   0.00553  -2.58693
   D28        0.17585   0.00036  -0.04585   0.00000  -0.04572   0.13013
   D29       -0.62958   0.00078   0.01250   0.00000   0.01238  -0.61720
   D30        2.13873   0.00121  -0.03899   0.00000  -0.03886   2.09987
   D31       -0.08819   0.00018   0.00208   0.00000   0.00209  -0.08610
   D32        3.06087   0.00043   0.01605   0.00000   0.01603   3.07690
   D33        0.98743   0.00005  -0.00285   0.00000  -0.00289   0.98454
   D34       -1.07421  -0.00001  -0.00414   0.00000  -0.00411  -1.07832
   D35        3.12242  -0.00003  -0.00248   0.00000  -0.00247   3.11995
   D36       -1.10968   0.00009  -0.00336   0.00000  -0.00340  -1.11308
   D37        3.11187   0.00004  -0.00465   0.00000  -0.00462   3.10725
   D38        1.02531   0.00002  -0.00299   0.00000  -0.00298   1.02233
   D39        3.10087   0.00010  -0.00385   0.00000  -0.00388   3.09698
   D40        1.03923   0.00004  -0.00514   0.00000  -0.00511   1.03412
   D41       -1.04733   0.00002  -0.00347   0.00000  -0.00347  -1.05079
   D42        0.53072  -0.00012  -0.02144   0.00000  -0.02142   0.50929
   D43        2.62925  -0.00008  -0.02211   0.00000  -0.02204   2.60721
   D44       -1.59499  -0.00003  -0.02086   0.00000  -0.02086  -1.61584
   D45        2.56465  -0.00021  -0.02536   0.00000  -0.02536   2.53929
   D46       -1.62000  -0.00018  -0.02603   0.00000  -0.02598  -1.64598
   D47        0.43894  -0.00012  -0.02478   0.00000  -0.02479   0.41415
   D48       -1.69408   0.00015   0.00650   0.00000   0.00655  -1.68753
   D49        0.40446   0.00019   0.00583   0.00000   0.00593   0.41039
   D50        2.46340   0.00024   0.00708   0.00000   0.00712   2.47052
   D51        0.73752   0.00021   0.02683   0.00000   0.02679   0.76431
   D52       -2.51149  -0.00020   0.01321   0.00000   0.01319  -2.49830
   D53       -1.25010   0.00000   0.05978   0.00000   0.06004  -1.19006
   D54        2.92355   0.00014   0.00633   0.00000   0.00623   2.92978
   D55       -0.32546  -0.00028  -0.00728   0.00000  -0.00737  -0.33283
   D56        0.93594  -0.00007   0.03928   0.00000   0.03948   0.97542
   D57       -1.28969   0.00068   0.02269   0.00000   0.02258  -1.26711
   D58        1.74448   0.00026   0.00907   0.00000   0.00898   1.75347
   D59        3.00588   0.00047   0.05564   0.00000   0.05583   3.06171
   D60        0.03280  -0.00013  -0.00639   0.00000  -0.00643   0.02637
   D61       -3.13722  -0.00025  -0.00829   0.00000  -0.00830   3.13767
   D62        0.16781   0.00025   0.00816   0.00000   0.00822   0.17604
   D63       -2.58369  -0.00015   0.06192   0.00000   0.06183  -2.52187
   D64        1.80934  -0.00025  -0.00272   0.00000  -0.00269   1.80665
   D65       -1.30355  -0.00011  -0.00080   0.00000  -0.00080  -1.30435
   D66       -0.30084  -0.00019  -0.00252   0.00000  -0.00249  -0.30333
   D67        2.86946  -0.00006  -0.00059   0.00000  -0.00060   2.86886
   D68       -2.37911  -0.00024  -0.00456   0.00000  -0.00451  -2.38361
   D69        0.79119  -0.00011  -0.00263   0.00000  -0.00261   0.78857
   D70        3.08888   0.00003   0.00771   0.00000   0.00770   3.09658
   D71       -0.08076  -0.00009   0.00585   0.00000   0.00587  -0.07489
         Item               Value     Threshold  Converged?
 Maximum Force            0.003654     0.000450     NO 
 RMS     Force            0.000859     0.000300     NO 
 Maximum Displacement     0.340739     0.001800     NO 
 RMS     Displacement     0.084544     0.001200     NO 
 Predicted change in Energy=-5.437799D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 01:04:52 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.025350    1.979135    0.856889
      2          6           0       -2.743791    0.509228    0.542689
      3          1           0       -2.159145    2.603311    0.662826
      4          1           0       -3.296317    2.071358    1.903082
      5          1           0       -3.852067    2.358803    0.267070
      6          7           0       -1.610940   -0.006873    1.332374
      7          1           0       -1.849566   -0.908370    1.721579
      8          1           0       -1.437857    0.598431    2.122180
      9          6           0       -2.441842    0.323966   -0.934870
     10          1           0       -3.633101   -0.071375    0.773134
     11          8           0       -3.431685    0.469396   -1.786382
     12          1           0       -4.285304    0.610623   -1.371770
     13          8           0       -1.334547    0.073271   -1.353640
     14          1           0        3.103716    0.142353    1.828296
     15          6           0        3.404711    1.024760    1.272215
     16          7           0        1.081429    1.363166    0.491371
     17          1           0        3.357658    1.888619    1.926298
     18          1           0        1.029058    1.734441    1.428927
     19          8           0        1.685462   -0.751179   -0.932994
     20          6           0        2.486732    1.256129    0.073050
     21          1           0        4.434605    0.901660    0.956551
     22          6           0        2.570522    0.085828   -0.880220
     23          1           0        0.599887    2.025807   -0.100151
     24          8           0        3.618631   -0.058415   -1.639266
     25          1           0        2.796582    2.155725   -0.451675
     26          1           0        4.251449    0.660715   -1.568903
     27         29           0        0.099496   -0.458890    0.278943
     28         17           0       -0.169633   -2.694114    0.657832
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529256   0.000000
     3  H    1.085158   2.177482   0.000000
     4  H    1.084642   2.143876   1.764758   0.000000
     5  H    1.084203   2.173745   1.755674   1.751576   0.000000
     6  N    2.484123   1.474216   2.749887   2.735918   3.428402
     7  H    3.235404   2.049147   3.680855   3.317350   4.098783
     8  H    2.455084   2.051393   2.582540   2.381469   3.516924
     9  C    2.508080   1.519433   2.797850   3.440564   2.752082
    10  H    2.140319   1.086773   3.055922   2.445712   2.491949
    11  O    3.071043   2.428859   3.488778   4.024519   2.821923
    12  H    2.902969   2.460020   3.554003   3.719744   2.435082
    13  O    3.373066   2.402518   3.338742   4.295013   3.766732
    14  H    6.471696   5.998393   5.925566   6.684840   7.465453
    15  C    6.513755   6.213055   5.815468   6.811544   7.446530
    16  N    4.168771   3.919713   3.474000   4.653937   5.037955
    17  H    6.472605   6.406620   5.704582   6.656524   7.413113
    18  H    4.101869   4.064598   3.392121   4.364311   5.056196
    19  O    5.731496   4.835758   5.346049   6.389693   6.463465
    20  C    5.614284   5.304413   4.873080   6.120235   6.436918
    21  H    7.538024   7.201018   6.816115   7.875993   8.442013
    22  C    6.157592   5.517777   5.575703   6.790354   6.908860
    23  H    3.749727   3.727391   2.920258   4.381259   4.479468
    24  O    7.384097   6.750079   6.765139   8.056096   8.080123
    25  H    5.969793   5.864764   5.099184   6.532643   6.690469
    26  H    7.782962   7.308567   7.060453   8.426943   8.480641
    27  Cu   4.005328   3.015145   3.824382   4.535585   4.853286
    28  Cl   5.480329   4.111077   5.658701   5.834083   6.264582
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010505   0.000000
     8  H    1.010021   1.612586   0.000000
     9  C    2.437262   2.987669   3.229376   0.000000
    10  H    2.099058   2.186574   2.662266   2.119592   0.000000
    11  O    3.642606   4.087435   4.389630   1.313777   2.623761
    12  H    3.853040   4.220067   4.507304   1.916091   2.343311
    13  O    2.701386   3.268919   3.516786   1.210091   3.134875
    14  H    4.743015   5.064623   4.573867   6.198491   6.822298
    15  C    5.121000   5.616613   4.935044   6.288443   7.140125
    16  N    3.135785   3.906919   3.096960   3.940500   4.936000
    17  H    5.350944   5.914409   4.969901   6.653467   7.351331
    18  H    3.164030   3.918746   2.802996   4.429913   5.042496
    19  O    4.068434   4.423561   4.572817   4.265042   5.626733
    20  C    4.469003   5.119197   4.475924   5.116217   6.301170
    21  H    6.124973   6.584244   5.994701   7.155189   8.128242
    22  C    4.731680   5.224458   5.034309   5.018316   6.422090
    23  H    3.327412   4.234137   3.335949   3.584011   4.804060
    24  O    6.015124   6.474479   6.336244   6.113242   7.642478
    25  H    5.223593   5.974814   5.194263   5.570450   6.913824
    26  H    6.575004   7.107156   6.782047   6.731682   8.257555
    27  Cu   2.059036   2.466186   2.622766   2.923116   3.785059
    28  Cl   3.123082   2.672567   3.820152   4.099810   4.345995
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959434   0.000000
    13  O    2.177652   2.999341   0.000000
    14  H    7.475581   8.065812   5.461471   0.000000
    15  C    7.509977   8.142389   5.501000   1.085571   0.000000
    16  N    5.133729   5.730570   3.302246   2.714296   2.474242
    17  H    7.867233   8.421721   6.005852   1.767352   1.084569
    18  H    5.642409   6.111409   4.011084   2.645458   2.484337
    19  O    5.329472   6.139795   3.158657   3.230258   3.312510
    20  C    6.253327   6.954470   4.246972   2.168422   1.527813
    21  H    8.342005   9.030094   6.269475   1.762881   1.084195
    22  C    6.082330   6.893430   3.933681   2.761078   2.492076
    23  H    4.638897   5.242600   3.020871   3.679058   3.279103
    24  O    7.071576   7.936709   4.963154   3.511329   3.113800
    25  H    6.589117   7.306643   4.713426   3.057167   2.149582
    26  H    7.688591   8.539175   5.620923   3.623113   2.986879
    27  Cu   4.194820   4.805745   2.237185   3.433268   3.756628
    28  Cl   5.159744   5.655026   3.614064   4.486686   5.194557
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.741594   0.000000
    18  H    1.009753   2.386111   0.000000
    19  O    2.619948   4.235602   3.491110   0.000000
    20  C    1.470145   2.143148   2.047437   2.383997   0.000000
    21  H    3.416602   1.753372   3.537572   3.722908   2.168048
    22  C    2.393795   3.427270   3.228962   1.219302   1.511737
    23  H    1.010382   3.424999   1.614671   3.095763   2.045137
    24  O    3.605260   4.070909   4.397048   2.171609   2.437467
    25  H    2.111691   2.457826   2.615012   3.149023   1.086563
    26  H    3.845411   3.810911   4.530306   2.997017   2.482892
    27  Cu   2.080675   4.340530   2.645232   2.017303   2.946622
    28  Cl   4.249046   5.920492   4.652263   3.122035   4.796109
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.741188   0.000000
    23  H    4.133447   2.873226   0.000000
    24  O    2.885450   1.302109   3.978149   0.000000
    25  H    2.497779   2.125847   2.228434   2.643587   0.000000
    26  H    2.543525   1.905332   4.165886   0.960498   2.366408
    27  Cu   4.593846   2.783226   2.562776   4.027930   3.826786
    28  Cl   5.849601   4.195490   4.841937   5.155047   5.792269
                   26         27         28
    26  H    0.000000
    27  Cu   4.680466   0.000000
    28  Cl   5.979898   2.283027   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.119031   -1.865526   -0.854686
      2          6           0       -2.777892   -0.417711   -0.499610
      3          1           0       -2.273930   -2.527097   -0.694387
      4          1           0       -3.409205   -1.914492   -1.898644
      5          1           0       -3.950274   -2.232901   -0.263445
      6          7           0       -1.638711    0.080962   -1.291383
      7          1           0       -1.849346    1.002533   -1.648398
      8          1           0       -1.500484   -0.504996   -2.102364
      9          6           0       -2.446693   -0.290626    0.977832
     10          1           0       -3.648265    0.202344   -0.697243
     11          8           0       -3.428166   -0.426307    1.840567
     12          1           0       -4.292704   -0.522711    1.435853
     13          8           0       -1.324525   -0.094384    1.385934
     14          1           0        3.058934   -0.226477   -1.869140
     15          6           0        3.335150   -1.136569   -1.345784
     16          7           0        1.013026   -1.413519   -0.537752
     17          1           0        3.245817   -1.976947   -2.025546
     18          1           0        0.932486   -1.752719   -1.485411
     19          8           0        1.717447    0.630894    0.941536
     20          6           0        2.427575   -1.371754   -0.139464
     21          1           0        4.373630   -1.061646   -1.043418
     22          6           0        2.569653   -0.236132    0.848223
     23          1           0        0.516112   -2.076331    0.040719
     24          8           0        3.633895   -0.154810    1.594055
     25          1           0        2.711518   -2.298350    0.351876
     26          1           0        4.238207   -0.894227    1.490975
     27         29           0        0.103331    0.435910   -0.252668
     28         17           0       -0.087710    2.690428   -0.557407
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7397038      0.3391562      0.3063489
 Leave Link  202 at Thu Jul 22 01:04:53 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.9199996927 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    295.315 Ang**2
 GePol: Cavity volume                                =    305.669 Ang**3
 Leave Link  301 at Thu Jul 22 01:04:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 01:04:53 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 01:04:53 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999976   -0.005385   -0.004077    0.001502 Ang=  -0.79 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999897    0.012748    0.006403   -0.001839 Ang=   1.65 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.72D-01
 Max alpha theta=  3.861 degrees.
 Max  beta theta=  3.942 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Thu Jul 22 01:04:55 2021, MaxMem=  4294967296 cpu:        15.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2192.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.32D-15 for   2197   2119.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2192.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.18D-11 for   1553   1534.
 E= -2747.58510121718    
 DIIS: error= 8.98D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58510121718     IErMin= 1 ErrMin= 8.98D-04
 ErrMax= 8.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-03 BMatP= 1.11D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.361 Goal=   None    Shift=    0.000
 Gap=   232.845 Goal=   None    Shift=    0.000
 RMSDP=1.39D-03 MaxDP=1.43D-01              OVMax= 1.75D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.06D-03    CP:  1.01D+00
 E= -2747.58514932059     Delta-E=       -0.000048103410 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58514932059     IErMin= 2 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-06 BMatP= 1.11D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-02 0.994D+00
 Coeff:      0.597D-02 0.994D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.39D-04 MaxDP=1.72D-02 DE=-4.81D-05 OVMax= 5.94D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.41D-05    CP:  1.01D+00  1.10D+00
 E= -2747.58514886133     Delta-E=        0.000000459267 Rises=F Damp=F
 DIIS: error= 4.42D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58514932059     IErMin= 2 ErrMin= 3.13D-05
 ErrMax= 4.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 9.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02 0.568D+00 0.436D+00
 Coeff:     -0.421D-02 0.568D+00 0.436D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.05D-05 MaxDP=7.26D-03 DE= 4.59D-07 OVMax= 3.52D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  1.01D+00  1.09D+00  4.14D-01
 E= -2747.58515131669     Delta-E=       -0.000002455365 Rises=F Damp=F
 DIIS: error= 5.54D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58515131669     IErMin= 4 ErrMin= 5.54D-06
 ErrMax= 5.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 9.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-02 0.109D+00 0.121D+00 0.771D+00
 Coeff:     -0.146D-02 0.109D+00 0.121D+00 0.771D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=1.63D-03 DE=-2.46D-06 OVMax= 4.62D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.08D-06    CP:  1.01D+00  1.09D+00  4.90D-01  9.10D-01
 E= -2747.58515133708     Delta-E=       -0.000000020391 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58515133708     IErMin= 5 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-08 BMatP= 1.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.893D-04-0.338D-01-0.457D-02 0.436D+00 0.603D+00
 Coeff:     -0.893D-04-0.338D-01-0.457D-02 0.436D+00 0.603D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=9.09D-04 DE=-2.04D-08 OVMax= 3.58D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.01D+00  1.09D+00  4.46D-01  1.04D+00  8.06D-01
 E= -2747.58515134824     Delta-E=       -0.000000011160 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58515134824     IErMin= 6 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-09 BMatP= 6.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.742D-04-0.243D-01-0.119D-01 0.141D+00 0.259D+00 0.636D+00
 Coeff:      0.742D-04-0.243D-01-0.119D-01 0.141D+00 0.259D+00 0.636D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.27D-04 DE=-1.12D-08 OVMax= 2.62D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  1.01D+00  1.09D+00  4.53D-01  1.07D+00  8.31D-01
                    CP:  8.88D-01
 E= -2747.58515135080     Delta-E=       -0.000000002559 Rises=F Damp=F
 DIIS: error= 1.26D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58515135080     IErMin= 7 ErrMin= 1.26D-06
 ErrMax= 1.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-09 BMatP= 5.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-04-0.637D-03-0.292D-02-0.372D-01-0.507D-01 0.229D+00
 Coeff-Com:  0.862D+00
 Coeff:      0.380D-04-0.637D-03-0.292D-02-0.372D-01-0.507D-01 0.229D+00
 Coeff:      0.862D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.53D-07 MaxDP=1.87D-04 DE=-2.56D-09 OVMax= 3.61D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.01D+00  1.09D+00  4.46D-01  1.09D+00  8.05D-01
                    CP:  1.05D+00  1.59D+00
 E= -2747.58515135320     Delta-E=       -0.000000002394 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58515135320     IErMin= 8 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-04 0.124D-01 0.546D-02-0.727D-01-0.142D+00-0.294D+00
 Coeff-Com:  0.180D-01 0.147D+01
 Coeff:     -0.337D-04 0.124D-01 0.546D-02-0.727D-01-0.142D+00-0.294D+00
 Coeff:      0.180D-01 0.147D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.81D-07 MaxDP=1.33D-04 DE=-2.39D-09 OVMax= 6.46D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  1.01D+00  1.09D+00  4.42D-01  1.11D+00  7.72D-01
                    CP:  1.23D+00  2.48D+00  2.34D+00
 E= -2747.58515135672     Delta-E=       -0.000000003519 Rises=F Damp=F
 DIIS: error= 8.74D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58515135672     IErMin= 9 ErrMin= 8.74D-07
 ErrMax= 8.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-04 0.202D-02 0.263D-02 0.187D-01 0.250D-01-0.226D+00
 Coeff-Com: -0.677D+00 0.165D+00 0.169D+01
 Coeff:     -0.337D-04 0.202D-02 0.263D-02 0.187D-01 0.250D-01-0.226D+00
 Coeff:     -0.677D+00 0.165D+00 0.169D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=1.35D-04 DE=-3.52D-09 OVMax= 9.44D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.61D-07    CP:  1.01D+00  1.09D+00  4.38D-01  1.12D+00  7.21D-01
                    CP:  1.40D+00  3.00D+00  3.00D+00  2.49D+00
 E= -2747.58515136031     Delta-E=       -0.000000003599 Rises=F Damp=F
 DIIS: error= 5.48D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58515136031     IErMin=10 ErrMin= 5.48D-07
 ErrMax= 5.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-10 BMatP= 7.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-04-0.102D-01-0.344D-02 0.666D-01 0.144D+00 0.143D+00
 Coeff-Com: -0.211D+00-0.130D+01 0.657D+00 0.151D+01
 Coeff:      0.185D-04-0.102D-01-0.344D-02 0.666D-01 0.144D+00 0.143D+00
 Coeff:     -0.211D+00-0.130D+01 0.657D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.32D-04 DE=-3.60D-09 OVMax= 1.07D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.91D-07    CP:  1.01D+00  1.09D+00  4.37D-01  1.14D+00  6.55D-01
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
 E= -2747.58515136235     Delta-E=       -0.000000002034 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58515136235     IErMin=11 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-11 BMatP= 3.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.116D-04-0.228D-02-0.703D-03 0.395D-02 0.288D-01 0.568D-01
 Coeff-Com:  0.184D+00-0.319D+00-0.272D+00 0.260D+00 0.106D+01
 Coeff:      0.116D-04-0.228D-02-0.703D-03 0.395D-02 0.288D-01 0.568D-01
 Coeff:      0.184D+00-0.319D+00-0.272D+00 0.260D+00 0.106D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.80D-07 MaxDP=3.31D-05 DE=-2.03D-09 OVMax= 2.81D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.01D+00  1.09D+00  4.39D-01  1.14D+00  6.55D-01
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00
 E= -2747.58515136257     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 9.33D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58515136257     IErMin=12 ErrMin= 9.33D-08
 ErrMax= 9.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-11 BMatP= 8.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-06 0.239D-02 0.103D-02-0.210D-01-0.319D-01-0.322D-01
 Coeff-Com:  0.155D+00 0.271D+00-0.314D+00-0.371D+00 0.423D+00 0.917D+00
 Coeff:     -0.983D-06 0.239D-02 0.103D-02-0.210D-01-0.319D-01-0.322D-01
 Coeff:      0.155D+00 0.271D+00-0.314D+00-0.371D+00 0.423D+00 0.917D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.21D-07 MaxDP=3.88D-05 DE=-2.22D-10 OVMax= 1.02D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.01D+00  1.09D+00  4.41D-01  1.13D+00  6.64D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.72D+00
 E= -2747.58515136261     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 6.71D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58515136261     IErMin=13 ErrMin= 6.71D-08
 ErrMax= 6.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 2.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05 0.659D-03 0.265D-03-0.327D-02-0.862D-02-0.128D-01
 Coeff-Com: -0.145D-01 0.862D-01 0.772D-02-0.851D-01-0.124D+00 0.114D+00
 Coeff-Com:  0.104D+01
 Coeff:     -0.199D-05 0.659D-03 0.265D-03-0.327D-02-0.862D-02-0.128D-01
 Coeff:     -0.145D-01 0.862D-01 0.772D-02-0.851D-01-0.124D+00 0.114D+00
 Coeff:      0.104D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.99D-08 MaxDP=1.12D-05 DE=-4.46D-11 OVMax= 2.96D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.01D+00  1.09D+00  4.42D-01  1.13D+00  6.65D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.94D+00  1.33D+00
 E= -2747.58515136262     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 5.32D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58515136262     IErMin=14 ErrMin= 5.32D-08
 ErrMax= 5.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 5.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05-0.114D-02-0.485D-03 0.901D-02 0.148D-01 0.187D-01
 Coeff-Com: -0.527D-01-0.128D+00 0.103D+00 0.169D+00-0.886D-01-0.380D+00
 Coeff-Com: -0.471D+00 0.181D+01
 Coeff:      0.124D-05-0.114D-02-0.485D-03 0.901D-02 0.148D-01 0.187D-01
 Coeff:     -0.527D-01-0.128D+00 0.103D+00 0.169D+00-0.886D-01-0.380D+00
 Coeff:     -0.471D+00 0.181D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.95D-08 MaxDP=1.34D-05 DE=-9.09D-13 OVMax= 3.72D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.01D+00  1.09D+00  4.42D-01  1.13D+00  6.67D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  2.08D+00  1.61D+00  2.01D+00
 E= -2747.58515136256     Delta-E=        0.000000000053 Rises=F Damp=F
 DIIS: error= 4.23D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58515136262     IErMin=15 ErrMin= 4.23D-08
 ErrMax= 4.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 3.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-05-0.101D-02-0.448D-03 0.653D-02 0.129D-01 0.189D-01
 Coeff-Com: -0.124D-01-0.119D+00 0.360D-01 0.138D+00 0.605D-01-0.262D+00
 Coeff-Com: -0.103D+01 0.868D+00 0.128D+01
 Coeff:      0.205D-05-0.101D-02-0.448D-03 0.653D-02 0.129D-01 0.189D-01
 Coeff:     -0.124D-01-0.119D+00 0.360D-01 0.138D+00 0.605D-01-0.262D+00
 Coeff:     -0.103D+01 0.868D+00 0.128D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.66D-08 MaxDP=1.53D-05 DE= 5.28D-11 OVMax= 4.29D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.01D+00  1.09D+00  4.43D-01  1.13D+00  6.69D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.71D+00  2.19D+00  2.00D+00  2.97D+00  2.46D+00
 E= -2747.58515136257     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.87D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58515136262     IErMin=16 ErrMin= 2.87D-08
 ErrMax= 2.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 2.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.944D-07 0.618D-03 0.216D-03-0.566D-02-0.857D-02-0.839D-02
 Coeff-Com:  0.486D-01 0.665D-01-0.891D-01-0.986D-01 0.134D+00 0.243D+00
 Coeff-Com: -0.122D+00-0.142D+01 0.753D+00 0.151D+01
 Coeff:     -0.944D-07 0.618D-03 0.216D-03-0.566D-02-0.857D-02-0.839D-02
 Coeff:      0.486D-01 0.665D-01-0.891D-01-0.986D-01 0.134D+00 0.243D+00
 Coeff:     -0.122D+00-0.142D+01 0.753D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=2.07D-05 DE=-9.09D-12 OVMax= 5.98D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.39D-08    CP:  1.01D+00  1.09D+00  4.43D-01  1.13D+00  6.70D-01
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.78D+00  2.30D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58515136266     Delta-E=       -0.000000000086 Rises=F Damp=F
 DIIS: error= 8.53D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58515136266     IErMin=17 ErrMin= 8.53D-09
 ErrMax= 8.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.775D-06 0.620D-03 0.238D-03-0.460D-02-0.829D-02-0.977D-02
 Coeff-Com:  0.247D-01 0.690D-01-0.495D-01-0.892D-01 0.360D-01 0.188D+00
 Coeff-Com:  0.297D+00-0.857D+00-0.138D+00 0.604D+00 0.936D+00
 Coeff:     -0.775D-06 0.620D-03 0.238D-03-0.460D-02-0.829D-02-0.977D-02
 Coeff:      0.247D-01 0.690D-01-0.495D-01-0.892D-01 0.360D-01 0.188D+00
 Coeff:      0.297D+00-0.857D+00-0.138D+00 0.604D+00 0.936D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.24D-08 MaxDP=8.11D-06 DE=-8.64D-11 OVMax= 2.19D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.01D+00  1.09D+00  4.43D-01  1.13D+00  6.71D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  2.32D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.51D+00
 E= -2747.58515136259     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 2.96D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58515136266     IErMin=18 ErrMin= 2.96D-09
 ErrMax= 2.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-14 BMatP= 3.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.765D-07-0.733D-04-0.263D-04 0.817D-03 0.104D-02 0.902D-03
 Coeff-Com: -0.847D-02-0.803D-02 0.155D-01 0.128D-01-0.274D-01-0.352D-01
 Coeff-Com:  0.694D-01 0.235D+00-0.203D+00-0.296D+00 0.135D+00 0.111D+01
 Coeff:     -0.765D-07-0.733D-04-0.263D-04 0.817D-03 0.104D-02 0.902D-03
 Coeff:     -0.847D-02-0.803D-02 0.155D-01 0.128D-01-0.274D-01-0.352D-01
 Coeff:      0.694D-01 0.235D+00-0.203D+00-0.296D+00 0.135D+00 0.111D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=2.98D-06 DE= 7.09D-11 OVMax= 6.01D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.79D-09    CP:  1.01D+00  1.09D+00  4.43D-01  1.13D+00  6.71D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00  2.33D+00  2.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.68D+00  1.38D+00
 E= -2747.58515136264     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.88D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58515136266     IErMin=19 ErrMin= 1.88D-09
 ErrMax= 1.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-15 BMatP= 4.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-07-0.970D-04-0.353D-04 0.788D-03 0.134D-02 0.145D-02
 Coeff-Com: -0.534D-02-0.107D-01 0.104D-01 0.146D-01-0.127D-01-0.334D-01
 Coeff-Com: -0.153D-01 0.170D+00-0.409D-01-0.157D+00-0.702D-01 0.312D+00
 Coeff-Com:  0.835D+00
 Coeff:      0.754D-07-0.970D-04-0.353D-04 0.788D-03 0.134D-02 0.145D-02
 Coeff:     -0.534D-02-0.107D-01 0.104D-01 0.146D-01-0.127D-01-0.334D-01
 Coeff:     -0.153D-01 0.170D+00-0.409D-01-0.157D+00-0.702D-01 0.312D+00
 Coeff:      0.835D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.03D-09 MaxDP=4.94D-07 DE=-5.55D-11 OVMax= 8.06D-08

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58515136     A.U. after   19 cycles
            NFock= 19  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141296060D+03 PE=-9.648975129120D+03 EE= 2.591328682005D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul 22 01:07:48 2021, MaxMem=  4294967296 cpu:      2733.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13325547D+03


 **** Warning!!: The largest beta MO coefficient is  0.13330526D+03

 Leave Link  801 at Thu Jul 22 01:07:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 01:07:49 2021, MaxMem=  4294967296 cpu:        24.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 01:07:50 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 01:12:24 2021, MaxMem=  4294967296 cpu:      4341.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.81D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.19D+00 5.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-01 1.84D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-03 6.20D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.30D-05 8.64D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-07 3.95D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.86D-09 4.54D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.55D-11 4.12D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-13 2.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.04D-15 3.79D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.00D-15 3.02D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 01:30:32 2021, MaxMem=  4294967296 cpu:     17365.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 22 01:30:42 2021, MaxMem=  4294967296 cpu:       147.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 01:30:42 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 01:34:19 2021, MaxMem=  4294967296 cpu:      3470.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.21960328D-01-6.47265392D+00-2.54041542D+00
 Polarizability= 1.71997040D+02-3.02699151D+00 1.54214861D+02
                 4.21136309D+00 2.13379762D+00 1.39117947D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000020242    0.000066071   -0.000088927
      2        6          -0.000147224    0.000007377    0.000030015
      3        1           0.000138030   -0.000245993   -0.000221516
      4        1          -0.000032790    0.000104695   -0.000008671
      5        1          -0.000318946   -0.000229791    0.000041564
      6        7          -0.000154282   -0.000388081   -0.000001451
      7        1          -0.000043951    0.000086110    0.000154748
      8        1           0.000065826    0.000107945   -0.000145736
      9        6          -0.000462102    0.000032597    0.000158503
     10        1           0.000163555    0.000033978   -0.000165488
     11        8           0.000071261    0.000025801   -0.000029681
     12        1           0.000211775    0.000141213    0.000075104
     13        8           0.000105828   -0.000003789    0.000073967
     14        1           0.000148609    0.000003109    0.000126497
     15        6           0.000009932   -0.000151221   -0.000158346
     16        7           0.000170423   -0.000259988   -0.000153156
     17        1          -0.000022350   -0.000037094    0.000001949
     18        1          -0.000032701    0.000073015    0.000042409
     19        8           0.000013472   -0.000062254   -0.000165239
     20        6           0.000061983    0.000141020   -0.000012340
     21        1           0.000117995    0.000040998    0.000147255
     22        6           0.000009810    0.000150905   -0.000079444
     23        1           0.000149225    0.000564546    0.000048486
     24        8           0.000071580   -0.000034694    0.000089913
     25        1          -0.000041740   -0.000142582    0.000085284
     26        1          -0.000103537   -0.000048985   -0.000160482
     27       29          -0.000116103   -0.000052904    0.000376729
     28       17          -0.000053819    0.000077997   -0.000061944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000564546 RMS     0.000150436
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 01:34:20 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000682432 RMS     0.000182820
 Search for a local minimum.
 Step number  19 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18282D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
     Eigenvalues ---   -0.00174  -0.00012   0.00196   0.00268   0.00289
     Eigenvalues ---    0.00330   0.00618   0.01145   0.01221   0.01341
     Eigenvalues ---    0.01605   0.02081   0.02242   0.03090   0.03515
     Eigenvalues ---    0.03668   0.03799   0.04411   0.04506   0.04629
     Eigenvalues ---    0.04679   0.04793   0.04838   0.04900   0.04981
     Eigenvalues ---    0.05171   0.05282   0.05638   0.05747   0.05958
     Eigenvalues ---    0.06238   0.07010   0.07536   0.08519   0.09440
     Eigenvalues ---    0.10267   0.11957   0.12345   0.13239   0.13463
     Eigenvalues ---    0.14428   0.14643   0.16294   0.16346   0.16841
     Eigenvalues ---    0.16954   0.17247   0.18038   0.19939   0.20871
     Eigenvalues ---    0.24312   0.24685   0.26339   0.28680   0.30378
     Eigenvalues ---    0.31245   0.34062   0.34439   0.36185   0.36221
     Eigenvalues ---    0.36296   0.36424   0.36445   0.36489   0.36870
     Eigenvalues ---    0.36993   0.37128   0.47420   0.47582   0.47629
     Eigenvalues ---    0.47831   0.49762   0.51318   0.55665   0.55954
     Eigenvalues ---    0.82988   0.86144   0.92716
 Eigenvalue     1 is  -1.74D-03 should be greater than     0.000000 Eigenvector:
                          D59       D53       D56       D57       D51
   1                    0.30355   0.30073   0.26114   0.21757   0.21474
                          D12       D11       D10       D18       D17
   1                    0.20877   0.20342   0.19718   0.18765   0.18229
 Eigenvalue     2 is  -1.24D-04 should be greater than     0.000000 Eigenvector:
                          D11       D17       D10       D7        D16
   1                    0.20415   0.20215   0.20081  -0.19946   0.19880
                          D29       D1        D9        D14       D3
   1                   -0.19612  -0.19419  -0.19386   0.19017  -0.18858
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.78905249D-03 EMin=-1.74495399D-03
 I=     1 Eig=   -1.74D-03 Dot1=  6.88D-05
 I=     1 Stepn=  2.65D-01 RXN=   2.65D-01 EDone=F
 I=     2 Eig=   -1.24D-04 Dot1= -7.34D-05
 I=     2 Stepn= -1.33D-01 RXN=   2.96D-01 EDone=F
 Mixed    2 eigenvectors in step.  Raw Step.Grad=  1.42D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  2.96D-01 in eigenvector direction(s).  Step.Grad= -1.83D-05.
 Quartic linear search produced a step of  0.03070.
 Iteration  1 RMS(Cart)=  0.06571142 RMS(Int)=  0.00132264
 Iteration  2 RMS(Cart)=  0.00225642 RMS(Int)=  0.00020369
 Iteration  3 RMS(Cart)=  0.00000207 RMS(Int)=  0.00020369
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020369
 ITry= 1 IFail=0 DXMaxC= 3.10D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88987  -0.00033  -0.00011   0.00018   0.00007   2.88995
    R2        2.05065   0.00000   0.00002   0.00045   0.00048   2.05113
    R3        2.04968   0.00001   0.00001  -0.00001   0.00000   2.04968
    R4        2.04885   0.00014   0.00000   0.00009   0.00009   2.04893
    R5        2.78586   0.00022  -0.00008   0.00091   0.00083   2.78670
    R6        2.87131  -0.00031  -0.00003  -0.00108  -0.00111   2.87020
    R7        2.05370  -0.00018   0.00000  -0.00004  -0.00004   2.05366
    R8        1.90958   0.00000   0.00001   0.00017   0.00018   1.90976
    R9        1.90866  -0.00004   0.00000   0.00007   0.00007   1.90873
   R10        3.89101   0.00019  -0.00039  -0.00675  -0.00713   3.88388
   R11        2.48268  -0.00023  -0.00003  -0.00010  -0.00014   2.48254
   R12        2.28674   0.00007   0.00000  -0.00024  -0.00024   2.28650
   R13        1.81307  -0.00013   0.00000   0.00014   0.00014   1.81321
   R14        2.05143   0.00002   0.00000   0.00008   0.00009   2.05152
   R15        2.04954  -0.00002   0.00000   0.00006   0.00006   2.04960
   R16        2.88715   0.00026   0.00003   0.00021   0.00024   2.88739
   R17        2.04883   0.00006   0.00000  -0.00002  -0.00003   2.04881
   R18        1.90816   0.00007   0.00001   0.00015   0.00016   1.90832
   R19        2.77817   0.00022   0.00000   0.00035   0.00049   2.77866
   R20        1.90935   0.00027   0.00002  -0.00084  -0.00082   1.90853
   R21        3.93191   0.00053   0.00057   0.00299   0.00336   3.93526
   R22        2.30415   0.00003   0.00000  -0.00031  -0.00018   2.30397
   R23        3.81215   0.00013  -0.00041  -0.00543  -0.00600   3.80615
   R24        2.85677   0.00004   0.00001  -0.00029  -0.00001   2.85676
   R25        2.05331  -0.00017   0.00000  -0.00033  -0.00033   2.05298
   R26        2.46063   0.00003  -0.00002   0.00002   0.00000   2.46063
   R27        1.81508  -0.00011   0.00000  -0.00004  -0.00004   1.81503
   R28        4.31430  -0.00008   0.00031   0.00510   0.00542   4.31971
    A1        1.94890  -0.00042  -0.00038  -0.00141  -0.00180   1.94711
    A2        1.90276   0.00026   0.00019   0.00261   0.00280   1.90556
    A3        1.94465  -0.00029  -0.00003  -0.00231  -0.00234   1.94231
    A4        1.89970   0.00015   0.00004   0.00288   0.00292   1.90262
    A5        1.88594   0.00035   0.00016  -0.00174  -0.00159   1.88435
    A6        1.88017  -0.00004   0.00004   0.00011   0.00015   1.88032
    A7        1.94757   0.00046  -0.00033   0.00145   0.00110   1.94867
    A8        1.93219  -0.00036  -0.00046  -0.00895  -0.00942   1.92278
    A9        1.89577  -0.00003   0.00032   0.00378   0.00411   1.89988
   A10        1.90235  -0.00007  -0.00008   0.00014   0.00004   1.90238
   A11        1.90520  -0.00013   0.00026  -0.00045  -0.00019   1.90501
   A12        1.87935   0.00011   0.00033   0.00423   0.00458   1.88393
   A13        1.91471  -0.00021   0.00016  -0.00035  -0.00018   1.91453
   A14        1.91851   0.00020  -0.00013  -0.00085  -0.00098   1.91753
   A15        2.02767  -0.00005  -0.00029  -0.00580  -0.00610   2.02157
   A16        1.84828  -0.00001   0.00002  -0.00043  -0.00042   1.84786
   A17        1.76947   0.00016   0.00041   0.00759   0.00800   1.77747
   A18        1.97064  -0.00011  -0.00008   0.00090   0.00080   1.97144
   A19        2.05675   0.00007   0.00008  -0.00022  -0.00015   2.05661
   A20        2.14555  -0.00015  -0.00015  -0.00055  -0.00071   2.14484
   A21        2.08067   0.00008   0.00007   0.00068   0.00074   2.08141
   A22        1.98946  -0.00028  -0.00004  -0.00051  -0.00055   1.98891
   A23        1.90337  -0.00010   0.00001   0.00038   0.00040   1.90377
   A24        1.93752   0.00025  -0.00001  -0.00120  -0.00121   1.93631
   A25        1.89677  -0.00018  -0.00001  -0.00030  -0.00031   1.89646
   A26        1.90357  -0.00009   0.00001   0.00155   0.00156   1.90513
   A27        1.88308  -0.00009   0.00001   0.00054   0.00055   1.88363
   A28        1.93845   0.00020  -0.00001  -0.00091  -0.00092   1.93752
   A29        1.91829   0.00007  -0.00002   0.00015   0.00011   1.91841
   A30        1.85222  -0.00011  -0.00014  -0.00449  -0.00461   1.84761
   A31        1.97393  -0.00008  -0.00048  -0.01333  -0.01362   1.96032
   A32        1.91425  -0.00022   0.00010   0.00228   0.00249   1.91674
   A33        1.93725  -0.00002  -0.00028  -0.00139  -0.00216   1.93509
   A34        1.86463   0.00034   0.00088   0.01754   0.01849   1.88312
   A35        2.03220   0.00017   0.00006  -0.00041  -0.00086   2.03134
   A36        1.94125   0.00019  -0.00002   0.00171   0.00166   1.94290
   A37        1.92239  -0.00003  -0.00004  -0.00605  -0.00621   1.91619
   A38        1.91037  -0.00005  -0.00002  -0.00009  -0.00010   1.91027
   A39        1.86374  -0.00006   0.00006   0.00516   0.00534   1.86908
   A40        1.92807  -0.00010   0.00003  -0.00043  -0.00042   1.92765
   A41        1.89717   0.00004  -0.00001  -0.00030  -0.00029   1.89688
   A42        2.11587  -0.00001   0.00002   0.00163   0.00168   2.11755
   A43        2.07488  -0.00017  -0.00001   0.00031   0.00028   2.07516
   A44        2.09204   0.00018  -0.00001  -0.00206  -0.00209   2.08995
   A45        1.98743   0.00012  -0.00002  -0.00110  -0.00112   1.98631
   A46        1.71889   0.00068  -0.00013  -0.00522  -0.00576   1.71313
   A47        1.60290  -0.00042   0.00036   0.01010   0.00989   1.61279
   A48        1.38696  -0.00013   0.00003   0.00585   0.00622   1.39318
   A49        2.68160  -0.00021  -0.00153  -0.04150  -0.04322   2.63838
   A50        1.62134   0.00007   0.00004   0.00689   0.00889   1.63024
   A51        3.10585   0.00055  -0.00009   0.00063   0.00046   3.10631
   A52        3.26261   0.00032   0.00042   0.03199   0.03239   3.29500
    D1        1.02031   0.00009  -0.00025   0.03837   0.03811   1.05842
    D2       -1.10180   0.00011   0.00041   0.04343   0.04384  -1.05796
    D3        3.12137   0.00020   0.00008   0.04120   0.04128  -3.12053
    D4       -1.07935   0.00000  -0.00019   0.03394   0.03375  -1.04560
    D5        3.08173   0.00001   0.00048   0.03900   0.03947   3.12120
    D6        1.02171   0.00010   0.00015   0.03677   0.03692   1.05863
    D7        3.13104   0.00005  -0.00034   0.03355   0.03321  -3.11893
    D8        1.00894   0.00007   0.00033   0.03862   0.03894   1.04787
    D9       -1.05108   0.00016  -0.00001   0.03638   0.03638  -1.01470
   D10        2.34308   0.00013   0.00352   0.02566   0.02918   2.37227
   D11        0.31747   0.00014   0.00348   0.02687   0.03036   0.34782
   D12       -1.94723   0.00015   0.00397   0.03151   0.03548  -1.91175
   D13       -1.80080  -0.00006   0.00265   0.01541   0.01806  -1.78274
   D14        2.45677  -0.00005   0.00261   0.01662   0.01924   2.47600
   D15        0.19207  -0.00004   0.00311   0.02126   0.02436   0.21643
   D16        0.24756  -0.00004   0.00316   0.02033   0.02348   0.27104
   D17       -1.77806  -0.00002   0.00311   0.02154   0.02466  -1.75341
   D18        2.24043  -0.00001   0.00361   0.02617   0.02978   2.27021
   D19       -1.22918   0.00033  -0.00148  -0.00715  -0.00863  -1.23780
   D20        1.89015   0.00021  -0.00193  -0.01224  -0.01416   1.87600
   D21        2.90549   0.00003  -0.00070  -0.00318  -0.00389   2.90161
   D22       -0.25836  -0.00009  -0.00115  -0.00826  -0.00942  -0.26778
   D23        0.84083   0.00015  -0.00116  -0.00510  -0.00627   0.83456
   D24       -2.32303   0.00004  -0.00161  -0.01019  -0.01180  -2.33483
   D25        1.62228   0.00044  -0.00016   0.04749   0.04754   1.66982
   D26       -1.94384   0.00030  -0.00173   0.00449   0.00256  -1.94128
   D27       -2.58693   0.00027   0.00017   0.04926   0.04962  -2.53732
   D28        0.13013   0.00013  -0.00140   0.00625   0.00464   0.13477
   D29       -0.61720   0.00030   0.00038   0.05324   0.05383  -0.56337
   D30        2.09987   0.00016  -0.00119   0.01024   0.00885   2.10871
   D31       -0.08610   0.00008   0.00006   0.00026   0.00032  -0.08578
   D32        3.07690   0.00020   0.00049   0.00516   0.00566   3.08256
   D33        0.98454   0.00001  -0.00009  -0.00734  -0.00741   0.97713
   D34       -1.07832  -0.00002  -0.00013  -0.01096  -0.01110  -1.08942
   D35        3.11995  -0.00002  -0.00008  -0.00682  -0.00690   3.11305
   D36       -1.11308   0.00004  -0.00010  -0.00807  -0.00815  -1.12123
   D37        3.10725   0.00001  -0.00014  -0.01168  -0.01184   3.09540
   D38        1.02233   0.00001  -0.00009  -0.00754  -0.00764   1.01469
   D39        3.09698   0.00009  -0.00012  -0.00916  -0.00925   3.08773
   D40        1.03412   0.00006  -0.00016  -0.01277  -0.01294   1.02118
   D41       -1.05079   0.00006  -0.00011  -0.00863  -0.00874  -1.05954
   D42        0.50929   0.00004  -0.00066  -0.03767  -0.03838   0.47091
   D43        2.60721   0.00007  -0.00068  -0.04083  -0.04164   2.56557
   D44       -1.61584   0.00003  -0.00064  -0.03842  -0.03909  -1.65494
   D45        2.53929  -0.00018  -0.00078  -0.04170  -0.04245   2.49684
   D46       -1.64598  -0.00015  -0.00080  -0.04485  -0.04572  -1.69170
   D47        0.41415  -0.00018  -0.00076  -0.04244  -0.04317   0.37099
   D48       -1.68753   0.00009   0.00020  -0.01953  -0.01938  -1.70691
   D49        0.41039   0.00013   0.00018  -0.02269  -0.02264   0.38774
   D50        2.47052   0.00009   0.00022  -0.02027  -0.02009   2.45043
   D51        0.76431   0.00024   0.00082   0.06961   0.07056   0.83487
   D52       -2.49830  -0.00008   0.00040   0.03762   0.03817  -2.46013
   D53       -1.19006  -0.00004   0.00184   0.09698   0.09840  -1.09165
   D54        2.92978   0.00026   0.00019   0.05870   0.05899   2.98878
   D55       -0.33283  -0.00006  -0.00023   0.02671   0.02661  -0.30622
   D56        0.97542  -0.00002   0.00121   0.08607   0.08684   1.06225
   D57       -1.26711   0.00020   0.00069   0.07142   0.07226  -1.19485
   D58        1.75347  -0.00013   0.00028   0.03943   0.03987   1.79334
   D59        3.06171  -0.00009   0.00171   0.09879   0.10010  -3.12137
   D60        0.02637   0.00011  -0.00020   0.02277   0.02265   0.04903
   D61        3.13767   0.00008  -0.00025   0.01847   0.01826  -3.12726
   D62        0.17604  -0.00002   0.00025  -0.02725  -0.02711   0.14893
   D63       -2.52187   0.00019   0.00190   0.02031   0.02217  -2.49969
   D64        1.80665   0.00000  -0.00008   0.00150   0.00140   1.80805
   D65       -1.30435   0.00004  -0.00002   0.00581   0.00578  -1.29857
   D66       -0.30333  -0.00017  -0.00008  -0.00024  -0.00028  -0.30361
   D67        2.86886  -0.00013  -0.00002   0.00406   0.00410   2.87296
   D68       -2.38361  -0.00005  -0.00014  -0.00244  -0.00261  -2.38623
   D69        0.78857  -0.00001  -0.00008   0.00187   0.00177   0.79035
   D70        3.09658  -0.00011   0.00024   0.00246   0.00270   3.09928
   D71       -0.07489  -0.00014   0.00018  -0.00172  -0.00155  -0.07644
         Item               Value     Threshold  Converged?
 Maximum Force            0.000682     0.000450     NO 
 RMS     Force            0.000183     0.000300     YES
 Maximum Displacement     0.309700     0.001800     NO 
 RMS     Displacement     0.065710     0.001200     NO 
 Predicted change in Energy=-2.179827D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 01:34:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.012750    1.996035    0.786801
      2          6           0       -2.752547    0.510498    0.533394
      3          1           0       -2.150286    2.601936    0.527661
      4          1           0       -3.245559    2.143147    1.835898
      5          1           0       -3.857620    2.352000    0.207942
      6          7           0       -1.623990    0.010454    1.340197
      7          1           0       -1.864349   -0.883997    1.744548
      8          1           0       -1.458207    0.630603    2.120035
      9          6           0       -2.452108    0.274830   -0.936672
     10          1           0       -3.647953   -0.051034    0.786288
     11          8           0       -3.441584    0.396695   -1.792187
     12          1           0       -4.294105    0.556044   -1.381729
     13          8           0       -1.344911    0.010519   -1.346872
     14          1           0        3.157856    0.084827    1.794810
     15          6           0        3.445270    0.984000    1.258669
     16          7           0        1.093209    1.358309    0.581858
     17          1           0        3.434484    1.824301    1.944338
     18          1           0        1.079160    1.658009    1.546096
     19          8           0        1.649617   -0.707097   -0.946432
     20          6           0        2.481541    1.264514    0.106654
     21          1           0        4.459715    0.862286    0.895990
     22          6           0        2.533689    0.130701   -0.891883
     23          1           0        0.601395    2.072220    0.063735
     24          8           0        3.558254    0.017054   -1.687397
     25          1           0        2.774100    2.183085   -0.394220
     26          1           0        4.191510    0.734929   -1.608963
     27         29           0        0.088886   -0.443922    0.299191
     28         17           0       -0.153927   -2.683436    0.687686
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529294   0.000000
     3  H    1.085409   2.176433   0.000000
     4  H    1.084642   2.145955   1.766804   0.000000
     5  H    1.084249   2.172150   1.754901   1.751708   0.000000
     6  N    2.485444   1.474658   2.766402   2.724625   3.428402
     7  H    3.245102   2.049490   3.703283   3.328617   4.099508
     8  H    2.461406   2.051139   2.626934   2.358633   3.518024
     9  C    2.499444   1.518847   2.766005   3.436178   2.756853
    10  H    2.143356   1.086750   3.057473   2.465367   2.480528
    11  O    3.064795   2.428178   3.451410   4.031318   2.827864
    12  H    2.901374   2.458896   3.525253   3.737844   2.437833
    13  O    3.358053   2.401420   3.298173   4.276751   3.770105
    14  H    6.537979   6.058484   6.009814   6.726224   7.541560
    15  C    6.553845   6.258048   5.870462   6.814983   7.503842
    16  N    4.160239   3.938397   3.474162   4.584048   5.063393
    17  H    6.552573   6.480447   5.813893   6.688527   7.514541
    18  H    4.175466   4.126055   3.515328   4.361483   5.161791
    19  O    5.661156   4.801195   5.249944   6.310943   6.404711
    20  C    5.584349   5.305311   4.839397   6.046648   6.432562
    21  H    7.558772   7.229935   6.845010   7.867355   8.477660
    22  C    6.087728   5.488165   5.482858   6.700033   6.855116
    23  H    3.686553   3.729407   2.840347   4.236112   4.470111
    24  O    7.294937   6.708324   6.646467   7.951462   8.002466
    25  H    5.909097   5.848234   5.027412   6.419604   6.661144
    26  H    7.696196   7.270488   6.947608   8.316258   8.408601
    27  Cu   3.976343   3.006578   3.787260   4.491428   4.837398
    28  Cl   5.484536   4.120418   5.652098   5.845723   6.269219
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010602   0.000000
     8  H    1.010057   1.612437   0.000000
     9  C    2.437171   2.979477   3.233863   0.000000
    10  H    2.099290   2.189368   2.653016   2.122457   0.000000
    11  O    3.642068   4.078767   4.392491   1.313705   2.625183
    12  H    3.851761   4.213199   4.506687   1.915754   2.342297
    13  O    2.701523   3.259886   3.523746   1.209963   3.139771
    14  H    4.803983   5.115045   4.659580   6.242498   6.881468
    15  C    5.162542   5.649561   4.991085   6.332575   7.183888
    16  N    3.126494   3.889336   3.066801   4.006137   4.950419
    17  H    5.407697   5.954194   5.039268   6.734467   7.417471
    18  H    3.172358   3.894281   2.796999   4.532899   5.083673
    19  O    4.057100   4.429517   4.566315   4.217633   5.612217
    20  C    4.466506   5.117182   4.469582   5.138959   6.305812
    21  H    6.159091   6.615387   6.047625   7.174751   8.159685
    22  C    4.720481   5.227152   5.025614   4.988081   6.407962
    23  H    3.291287   4.200505   3.247860   3.681752   4.804919
    24  O    6.001835   6.480336   6.327548   6.062548   7.619263
    25  H    5.203050   5.957897   5.161793   5.590075   6.901279
    26  H    6.560675   7.109177   6.770201   6.693380   8.234813
    27  Cu   2.055261   2.469383   2.619843   2.915581   3.788877
    28  Cl   3.137499   2.698236   3.838700   4.083076   4.375783
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959510   0.000000
    13  O    2.177952   2.999427   0.000000
    14  H    7.517740   8.114442   5.490956   0.000000
    15  C    7.555224   8.188576   5.539164   1.085618   0.000000
    16  N    5.208180   5.789858   3.388358   2.712153   2.475958
    17  H    7.954872   8.508954   6.079842   1.767668   1.084602
    18  H    5.759529   6.217594   4.118205   2.618727   2.476969
    19  O    5.277688   6.092032   3.105242   3.227434   3.308572
    20  C    6.280296   6.973277   4.281002   2.167702   1.527939
    21  H    8.359043   9.050479   6.280893   1.762712   1.084182
    22  C    6.048570   6.858545   3.907045   2.758625   2.486760
    23  H    4.753684   5.324855   3.166785   3.671763   3.271041
    24  O    7.010909   7.876769   4.914979   3.505806   3.102750
    25  H    6.616663   7.319970   4.753298   3.056437   2.149492
    26  H    7.642781   8.490542   5.589760   3.616178   2.973588
    27  Cu   4.188642   4.799588   2.229757   3.454711   3.771587
    28  Cl   5.142535   5.649583   3.579841   4.456109   5.170138
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.748649   0.000000
    18  H    1.009838   2.394536   0.000000
    19  O    2.628909   4.236776   3.483079   0.000000
    20  C    1.470402   2.144421   2.047804   2.385024   0.000000
    21  H    3.417321   1.753740   3.533265   3.708656   2.167490
    22  C    2.398733   3.424012   3.223673   1.219206   1.511731
    23  H    1.009951   3.409476   1.611591   3.137484   2.046748
    24  O    3.609007   4.058442   4.392507   2.171708   2.435998
    25  H    2.111487   2.456356   2.629326   3.150008   1.086388
    26  H    3.845487   3.792857   4.526941   2.996599   2.479476
    27  Cu   2.082451   4.363985   2.636954   2.014129   2.946289
    28  Cl   4.231105   5.897080   4.594073   3.135128   4.782217
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.727872   0.000000
    23  H    4.128344   2.901114   0.000000
    24  O    2.863728   1.302110   4.004146   0.000000
    25  H    2.500090   2.125499   2.223210   2.641760   0.000000
    26  H    2.522488   1.904643   4.180334   0.960474   2.362585
    27  Cu   4.600705   2.779552   2.578580   4.024368   3.819994
    28  Cl   5.822476   4.199725   4.855521   5.168554   5.781599
                   26         27         28
    26  H    0.000000
    27  Cu   4.675710   0.000000
    28  Cl   5.986873   2.285894   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.071609   -1.907633   -0.826366
      2          6           0       -2.771418   -0.441927   -0.509616
      3          1           0       -2.222677   -2.545982   -0.602896
      4          1           0       -3.317145   -2.001750   -1.878650
      5          1           0       -3.920256   -2.267834   -0.255709
      6          7           0       -1.637480    0.065246   -1.304334
      7          1           0       -1.858425    0.982650   -1.666091
      8          1           0       -1.494310   -0.523341   -2.112594
      9          6           0       -2.452383   -0.279911    0.966481
     10          1           0       -3.654357    0.152659   -0.728501
     11          8           0       -3.437222   -0.415074    1.825343
     12          1           0       -4.297043   -0.534443    1.416541
     13          8           0       -1.335303   -0.062098    1.377213
     14          1           0        3.136809   -0.108700   -1.808479
     15          6           0        3.405810   -1.037900   -1.315740
     16          7           0        1.050898   -1.382976   -0.633333
     17          1           0        3.367673   -1.846131   -2.038007
     18          1           0        1.020883   -1.638768   -1.609776
     19          8           0        1.672988    0.597337    0.979902
     20          6           0        2.445222   -1.345420   -0.168003
     21          1           0        4.426124   -0.958040   -0.957924
     22          6           0        2.534896   -0.259104    0.879473
     23          1           0        0.545524   -2.106793   -0.142734
     24          8           0        3.568856   -0.206930    1.669216
     25          1           0        2.718567   -2.292543    0.288593
     26          1           0        4.182893   -0.936243    1.552715
     27         29           0        0.095355    0.429436   -0.260904
     28         17           0       -0.093596    2.689483   -0.546905
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7386458      0.3393968      0.3081856
 Leave Link  202 at Thu Jul 22 01:34:20 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.7901539001 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2215
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     159
 GePol: Fraction of low-weight points (<1% of avg)   =       7.18%
 GePol: Cavity surface area                          =    294.841 Ang**2
 GePol: Cavity volume                                =    305.676 Ang**3
 Leave Link  301 at Thu Jul 22 01:34:20 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 01:34:21 2021, MaxMem=  4294967296 cpu:        13.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 01:34:21 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999979   -0.003987    0.004148   -0.003087 Ang=  -0.75 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04851161562    
 Leave Link  401 at Thu Jul 22 01:34:25 2021, MaxMem=  4294967296 cpu:        51.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14718675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2196.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.53D-15 for   1681    469.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2196.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.77D-11 for   1274   1267.
 E= -2747.57663240943    
 DIIS: error= 7.21D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57663240943     IErMin= 1 ErrMin= 7.21D-03
 ErrMax= 7.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.21D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.87D-03 MaxDP=2.93D-01              OVMax= 1.59D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.86D-03    CP:  1.00D+00
 E= -2747.58476050563     Delta-E=       -0.008128096201 Rises=F Damp=F
 DIIS: error= 3.22D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58476050563     IErMin= 2 ErrMin= 3.22D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-04 BMatP= 1.20D-01
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
 Coeff-Com: -0.179D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.179D-01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=3.22D-04 MaxDP=2.26D-02 DE=-8.13D-03 OVMax= 5.53D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.00D-04    CP:  1.00D+00  1.04D+00
 E= -2747.58505593167     Delta-E=       -0.000295426040 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58505593167     IErMin= 3 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 6.29D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com: -0.883D-02 0.289D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.881D-02 0.288D+00 0.721D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.99D-04 MaxDP=2.44D-02 DE=-2.95D-04 OVMax= 1.85D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  1.00D+00  1.08D+00  9.28D-01
 E= -2747.58509210562     Delta-E=       -0.000036173949 Rises=F Damp=F
 DIIS: error= 9.99D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58509210562     IErMin= 4 ErrMin= 9.99D-05
 ErrMax= 9.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-05 BMatP= 2.04D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.507D-04-0.116D+00 0.393D+00 0.723D+00
 Coeff:     -0.507D-04-0.116D+00 0.393D+00 0.723D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.58D-05 MaxDP=1.20D-02 DE=-3.62D-05 OVMax= 1.25D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.69D-05    CP:  1.00D+00  1.07D+00  9.87D-01  5.62D-01
 E= -2747.58511323739     Delta-E=       -0.000021131777 Rises=F Damp=F
 DIIS: error= 3.63D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58511323739     IErMin= 5 ErrMin= 3.63D-05
 ErrMax= 3.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-06 BMatP= 9.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-03-0.662D-01 0.152D+00 0.335D+00 0.579D+00
 Coeff:      0.338D-03-0.662D-01 0.152D+00 0.335D+00 0.579D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.52D-05 MaxDP=4.75D-03 DE=-2.11D-05 OVMax= 7.00D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.00D+00  1.07D+00  1.02D+00  7.12D-01  7.74D-01
 E= -2747.58511642349     Delta-E=       -0.000003186096 Rises=F Damp=F
 DIIS: error= 3.48D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58511642349     IErMin= 6 ErrMin= 3.48D-05
 ErrMax= 3.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 6.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-04 0.130D-01-0.619D-01-0.104D+00 0.130D+00 0.102D+01
 Coeff:      0.910D-04 0.130D-01-0.619D-01-0.104D+00 0.130D+00 0.102D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=3.77D-03 DE=-3.19D-06 OVMax= 1.20D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.00D+00  1.07D+00  1.02D+00  6.87D-01  1.03D+00
                    CP:  1.50D+00
 E= -2747.58512024324     Delta-E=       -0.000003819752 Rises=F Damp=F
 DIIS: error= 3.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58512024324     IErMin= 7 ErrMin= 3.15D-05
 ErrMax= 3.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-03 0.379D-01-0.101D+00-0.210D+00-0.199D+00 0.481D+00
 Coeff-Com:  0.991D+00
 Coeff:     -0.117D-03 0.379D-01-0.101D+00-0.210D+00-0.199D+00 0.481D+00
 Coeff:      0.991D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=4.98D-03 DE=-3.82D-06 OVMax= 1.48D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.22D-06    CP:  1.00D+00  1.07D+00  1.01D+00  7.70D-01  1.10D+00
                    CP:  2.65D+00  1.58D+00
 E= -2747.58512404813     Delta-E=       -0.000003804887 Rises=F Damp=F
 DIIS: error= 2.46D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58512404813     IErMin= 8 ErrMin= 2.46D-05
 ErrMax= 2.46D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 1.64D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.350D-02 0.165D-01 0.102D-01-0.193D+00-0.765D+00
 Coeff-Com:  0.437D+00 0.149D+01
 Coeff:     -0.129D-03 0.350D-02 0.165D-01 0.102D-01-0.193D+00-0.765D+00
 Coeff:      0.437D+00 0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.35D-05 MaxDP=6.69D-03 DE=-3.80D-06 OVMax= 2.51D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.27D-05    CP:  1.00D+00  1.07D+00  1.02D+00  8.19D-01  1.27D+00
                    CP:  3.00D+00  2.82D+00  2.45D+00
 E= -2747.58512891829     Delta-E=       -0.000004870159 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58512891829     IErMin= 9 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-07 BMatP= 1.14D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.685D-04-0.425D-01 0.126D+00 0.249D+00 0.131D+00-0.946D+00
 Coeff-Com: -0.933D+00 0.757D+00 0.166D+01
 Coeff:      0.685D-04-0.425D-01 0.126D+00 0.249D+00 0.131D+00-0.946D+00
 Coeff:     -0.933D+00 0.757D+00 0.166D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.36D-02 DE=-4.87D-06 OVMax= 3.86D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.38D-05    CP:  1.00D+00  1.07D+00  1.02D+00  9.80D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00
 E= -2747.58513276826     Delta-E=       -0.000003849974 Rises=F Damp=F
 DIIS: error= 5.11D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58513276826     IErMin=10 ErrMin= 5.11D-06
 ErrMax= 5.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-08 BMatP= 5.70D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.558D-04-0.128D-01 0.290D-01 0.647D-01 0.877D-01-0.342D-01
 Coeff-Com: -0.385D+00-0.195D+00 0.430D+00 0.102D+01
 Coeff:      0.558D-04-0.128D-01 0.290D-01 0.647D-01 0.877D-01-0.342D-01
 Coeff:     -0.385D+00-0.195D+00 0.430D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.76D-05 MaxDP=5.01D-03 DE=-3.85D-06 OVMax= 1.24D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  9.99D-01  1.08D+00  1.03D+00  1.04D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.36D+00
 E= -2747.58513310931     Delta-E=       -0.000000341050 Rises=F Damp=F
 DIIS: error= 2.97D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58513310931     IErMin=11 ErrMin= 2.97D-06
 ErrMax= 2.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 8.03D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-05 0.313D-02-0.111D-01-0.199D-01-0.153D-02 0.118D+00
 Coeff-Com:  0.472D-01-0.130D+00-0.141D+00 0.188D+00 0.947D+00
 Coeff:      0.143D-05 0.313D-02-0.111D-01-0.199D-01-0.153D-02 0.118D+00
 Coeff:      0.472D-01-0.130D+00-0.141D+00 0.188D+00 0.947D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.39D-06 MaxDP=6.63D-04 DE=-3.41D-07 OVMax= 1.88D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.99D-01  1.08D+00  1.03D+00  1.04D+00  1.40D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.26D+00
 E= -2747.58513313348     Delta-E=       -0.000000024166 Rises=F Damp=F
 DIIS: error= 2.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58513313348     IErMin=12 ErrMin= 2.37D-06
 ErrMax= 2.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-05 0.277D-02-0.777D-02-0.150D-01-0.132D-01 0.489D-01
 Coeff-Com:  0.587D-01-0.118D-01-0.108D+00-0.676D-01 0.345D+00 0.768D+00
 Coeff:     -0.669D-05 0.277D-02-0.777D-02-0.150D-01-0.132D-01 0.489D-01
 Coeff:      0.587D-01-0.118D-01-0.108D+00-0.676D-01 0.345D+00 0.768D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=3.92D-04 DE=-2.42D-08 OVMax= 4.16D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.00D-07    CP:  9.99D-01  1.08D+00  1.03D+00  1.05D+00  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.33D+00  1.37D+00
 E= -2747.58513314370     Delta-E=       -0.000000010222 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58513314370     IErMin=13 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 7.52D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-06-0.263D-02 0.869D-02 0.166D-01 0.318D-02-0.818D-01
 Coeff-Com: -0.532D-01 0.925D-01 0.110D+00-0.965D-01-0.666D+00-0.165D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.663D-06-0.263D-02 0.869D-02 0.166D-01 0.318D-02-0.818D-01
 Coeff:     -0.532D-01 0.925D-01 0.110D+00-0.965D-01-0.666D+00-0.165D+00
 Coeff:      0.183D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=5.35D-04 DE=-1.02D-08 OVMax= 1.15D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.32D-07    CP:  9.99D-01  1.08D+00  1.03D+00  1.06D+00  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.44D+00  2.51D+00  2.82D+00
 E= -2747.58513316337     Delta-E=       -0.000000019671 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58513316337     IErMin=14 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 5.09D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-05-0.301D-02 0.853D-02 0.161D-01 0.179D-01-0.646D-01
 Coeff-Com: -0.487D-01 0.328D-02 0.127D+00 0.603D-01-0.438D+00-0.888D+00
 Coeff-Com:  0.211D+00 0.200D+01
 Coeff:      0.678D-05-0.301D-02 0.853D-02 0.161D-01 0.179D-01-0.646D-01
 Coeff:     -0.487D-01 0.328D-02 0.127D+00 0.603D-01-0.438D+00-0.888D+00
 Coeff:      0.211D+00 0.200D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.87D-06 MaxDP=7.62D-04 DE=-1.97D-08 OVMax= 2.10D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58513318597     Delta-E=       -0.000000022595 Rises=F Damp=F
 DIIS: error= 8.54D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58513318597     IErMin=15 ErrMin= 8.54D-07
 ErrMax= 8.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05-0.251D-04-0.491D-03-0.137D-02 0.880D-02 0.768D-02
 Coeff-Com:  0.117D-01-0.528D-01 0.495D-02 0.791D-01 0.130D+00-0.381D+00
 Coeff-Com: -0.834D+00 0.973D+00 0.105D+01
 Coeff:      0.279D-05-0.251D-04-0.491D-03-0.137D-02 0.880D-02 0.768D-02
 Coeff:      0.117D-01-0.528D-01 0.495D-02 0.791D-01 0.130D+00-0.381D+00
 Coeff:     -0.834D+00 0.973D+00 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.89D-06 MaxDP=5.48D-04 DE=-2.26D-08 OVMax= 1.38D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
 E= -2747.58513319299     Delta-E=       -0.000000007024 Rises=F Damp=F
 DIIS: error= 3.13D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58513319299     IErMin=16 ErrMin= 3.13D-07
 ErrMax= 3.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 1.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05 0.125D-02-0.378D-02-0.746D-02-0.230D-02 0.289D-01
 Coeff-Com:  0.281D-01-0.290D-01-0.492D-01 0.143D-01 0.241D+00 0.166D+00
 Coeff-Com: -0.472D+00-0.360D+00 0.514D+00 0.930D+00
 Coeff:     -0.149D-05 0.125D-02-0.378D-02-0.746D-02-0.230D-02 0.289D-01
 Coeff:      0.281D-01-0.290D-01-0.492D-01 0.143D-01 0.241D+00 0.166D+00
 Coeff:     -0.472D+00-0.360D+00 0.514D+00 0.930D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.01D-06 MaxDP=3.06D-04 DE=-7.02D-09 OVMax= 6.56D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.59D+00
 E= -2747.58513319410     Delta-E=       -0.000000001112 Rises=F Damp=F
 DIIS: error= 1.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58513319410     IErMin=17 ErrMin= 1.01D-07
 ErrMax= 1.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 3.98D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.809D-06 0.338D-03-0.925D-03-0.183D-02-0.164D-02 0.546D-02
 Coeff-Com:  0.713D-02-0.104D-02-0.129D-01-0.879D-02 0.465D-01 0.110D+00
 Coeff-Com:  0.865D-02-0.269D+00-0.352D-01 0.271D+00 0.882D+00
 Coeff:     -0.809D-06 0.338D-03-0.925D-03-0.183D-02-0.164D-02 0.546D-02
 Coeff:      0.713D-02-0.104D-02-0.129D-01-0.879D-02 0.465D-01 0.110D+00
 Coeff:      0.865D-02-0.269D+00-0.352D-01 0.271D+00 0.882D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=5.88D-05 DE=-1.11D-09 OVMax= 1.21D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.53D-08    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.74D+00  1.45D+00
 E= -2747.58513319423     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 4.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58513319423     IErMin=18 ErrMin= 4.36D-08
 ErrMax= 4.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 5.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-06-0.205D-03 0.658D-03 0.124D-02 0.327D-03-0.614D-02
 Coeff-Com: -0.354D-02 0.553D-02 0.894D-02-0.651D-02-0.454D-01-0.827D-02
 Coeff-Com:  0.124D+00 0.910D-02-0.145D+00-0.159D+00 0.232D+00 0.992D+00
 Coeff:      0.125D-06-0.205D-03 0.658D-03 0.124D-02 0.327D-03-0.614D-02
 Coeff:     -0.354D-02 0.553D-02 0.894D-02-0.651D-02-0.454D-01-0.827D-02
 Coeff:      0.124D+00 0.910D-02-0.145D+00-0.159D+00 0.232D+00 0.992D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=2.93D-05 DE=-1.26D-10 OVMax= 2.72D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.81D+00  1.77D+00  1.51D+00
 E= -2747.58513319420     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58513319423     IErMin=19 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-06-0.913D-04 0.276D-03 0.522D-03 0.323D-03-0.226D-02
 Coeff-Com: -0.162D-02 0.142D-02 0.378D-02-0.660D-03-0.172D-01-0.162D-01
 Coeff-Com:  0.295D-01 0.334D-01-0.267D-01-0.660D-01-0.503D-01 0.210D+00
 Coeff-Com:  0.902D+00
 Coeff:      0.123D-06-0.913D-04 0.276D-03 0.522D-03 0.323D-03-0.226D-02
 Coeff:     -0.162D-02 0.142D-02 0.378D-02-0.660D-03-0.172D-01-0.162D-01
 Coeff:      0.295D-01 0.334D-01-0.267D-01-0.660D-01-0.503D-01 0.210D+00
 Coeff:      0.902D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.64D-08 MaxDP=6.51D-06 DE= 2.36D-11 OVMax= 8.17D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  9.99D-01  1.08D+00  1.04D+00  1.06D+00  1.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.81D+00  1.83D+00  1.62D+00  1.20D+00
 E= -2747.58513319428     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58513319428     IErMin=20 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-13 BMatP= 1.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D-08 0.110D-04-0.389D-04-0.718D-04 0.284D-04 0.467D-03
 Coeff-Com:  0.146D-03-0.523D-03-0.561D-03 0.958D-03 0.300D-02-0.325D-02
 Coeff-Com: -0.134D-01 0.753D-02 0.188D-01 0.109D-01-0.546D-01-0.125D+00
 Coeff-Com:  0.265D+00 0.890D+00
 Coeff:      0.976D-08 0.110D-04-0.389D-04-0.718D-04 0.284D-04 0.467D-03
 Coeff:      0.146D-03-0.523D-03-0.561D-03 0.958D-03 0.300D-02-0.325D-02
 Coeff:     -0.134D-01 0.753D-02 0.188D-01 0.109D-01-0.546D-01-0.125D+00
 Coeff:      0.265D+00 0.890D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.10D-09 MaxDP=9.68D-07 DE=-7.82D-11 OVMax= 4.88D-07

 Error on total polarization charges =  0.01457
 SCF Done:  E(UBHandHLYP) =  -2747.58513319     A.U. after   20 cycles
            NFock= 20  Conv=0.91D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739143300624D+03 PE=-9.650741704400D+03 EE= 2.592223116682D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 01:37:29 2021, MaxMem=  4294967296 cpu:      2906.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.11933716D+03


 **** Warning!!: The largest beta MO coefficient is  0.11917343D+03

 Leave Link  801 at Thu Jul 22 01:37:29 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 01:37:29 2021, MaxMem=  4294967296 cpu:        10.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 01:37:30 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 01:41:59 2021, MaxMem=  4294967296 cpu:      4287.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.21D+00 5.11D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-03 6.43D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-05 7.69D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-07 4.03D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.61D-09 4.75D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-11 4.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.35D-13 2.41D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-15 2.95D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.83D-16 2.86D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-15 3.29D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 02:00:12 2021, MaxMem=  4294967296 cpu:     17453.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul 22 02:00:21 2021, MaxMem=  4294967296 cpu:       150.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 02:00:22 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 02:03:59 2021, MaxMem=  4294967296 cpu:      3467.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.53153300D-01-6.50698106D+00-2.67710260D+00
 Polarizability= 1.71774635D+02-2.92824579D+00 1.53956368D+02
                 4.03360625D+00 2.29683148D+00 1.39688745D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000067655    0.000082318   -0.000086278
      2        6          -0.000091495    0.000044316    0.000113510
      3        1          -0.000499487    0.000014388    0.000549334
      4        1          -0.000044361    0.000075406    0.000012179
      5        1          -0.000198413   -0.000196283    0.000086105
      6        7          -0.000237107   -0.000409214    0.000010134
      7        1           0.000046646    0.000036745    0.000042342
      8        1          -0.000077558    0.000099168   -0.000141337
      9        6          -0.000522397   -0.000120905    0.000070314
     10        1           0.000063392    0.000136740   -0.000153066
     11        8           0.000081248   -0.000011150   -0.000046540
     12        1           0.000154579    0.000022073   -0.000035794
     13        8          -0.000016305    0.000116512   -0.000128191
     14        1           0.000060188    0.000068057    0.000113980
     15        6           0.000014705   -0.000008558    0.000024957
     16        7           0.000414666   -0.000129034   -0.000132807
     17        1           0.000005052   -0.000018139    0.000071196
     18        1           0.000066622   -0.000140067   -0.000042318
     19        8          -0.000022834    0.000069064   -0.000016875
     20        6           0.000136049    0.000194086   -0.000056097
     21        1           0.000059670    0.000029140    0.000230183
     22        6          -0.000094642    0.000182605   -0.000079668
     23        1           0.000633729    0.000260520   -0.000680840
     24        8           0.000010123    0.000032239    0.000079867
     25        1          -0.000038106   -0.000206095    0.000077983
     26        1          -0.000007192   -0.000019722   -0.000102215
     27       29           0.000098011   -0.000264488    0.000137262
     28       17          -0.000062437    0.000060280    0.000082681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000680840 RMS     0.000185798
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 02:03:59 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002425002 RMS     0.000424263
 Search for a local minimum.
 Step number  20 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .42426D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.47147.
 Iteration  1 RMS(Cart)=  0.03086473 RMS(Int)=  0.00028958
 Iteration  2 RMS(Cart)=  0.00051646 RMS(Int)=  0.00004922
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00004922
 ITry= 1 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88995   0.00020  -0.00003   0.00000  -0.00003   2.88991
    R2        2.05113  -0.00051  -0.00022   0.00000  -0.00022   2.05090
    R3        2.04968   0.00003   0.00000   0.00000   0.00000   2.04968
    R4        2.04893   0.00005  -0.00004   0.00000  -0.00004   2.04889
    R5        2.78670   0.00062  -0.00039   0.00000  -0.00039   2.78631
    R6        2.87020   0.00007   0.00052   0.00000   0.00052   2.87073
    R7        2.05366  -0.00016   0.00002   0.00000   0.00002   2.05368
    R8        1.90976  -0.00003  -0.00009   0.00000  -0.00009   1.90967
    R9        1.90873  -0.00006  -0.00003   0.00000  -0.00003   1.90870
   R10        3.88388   0.00120   0.00336   0.00000   0.00336   3.88724
   R11        2.48254  -0.00012   0.00006   0.00000   0.00006   2.48261
   R12        2.28650   0.00000   0.00011   0.00000   0.00011   2.28661
   R13        1.81321  -0.00015  -0.00007   0.00000  -0.00007   1.81314
   R14        2.05152  -0.00002  -0.00004   0.00000  -0.00004   2.05148
   R15        2.04960   0.00003  -0.00003   0.00000  -0.00003   2.04957
   R16        2.88739   0.00040  -0.00011   0.00000  -0.00011   2.88727
   R17        2.04881  -0.00002   0.00001   0.00000   0.00001   2.04882
   R18        1.90832  -0.00009  -0.00008   0.00000  -0.00008   1.90824
   R19        2.77866  -0.00018  -0.00023   0.00000  -0.00026   2.77840
   R20        1.90853   0.00023   0.00038   0.00000   0.00038   1.90891
   R21        3.93526   0.00072  -0.00158   0.00000  -0.00153   3.93373
   R22        2.30397   0.00005   0.00009   0.00000   0.00005   2.30402
   R23        3.80615   0.00019   0.00283   0.00000   0.00287   3.80902
   R24        2.85676  -0.00021   0.00001   0.00000  -0.00006   2.85670
   R25        2.05298  -0.00022   0.00016   0.00000   0.00016   2.05313
   R26        2.46063   0.00002   0.00000   0.00000   0.00000   2.46063
   R27        1.81503  -0.00004   0.00002   0.00000   0.00002   1.81505
   R28        4.31971  -0.00004  -0.00255   0.00000  -0.00255   4.31716
    A1        1.94711   0.00068   0.00085   0.00000   0.00085   1.94796
    A2        1.90556  -0.00002  -0.00132   0.00000  -0.00132   1.90424
    A3        1.94231  -0.00034   0.00110   0.00000   0.00110   1.94342
    A4        1.90262  -0.00034  -0.00138   0.00000  -0.00138   1.90124
    A5        1.88435   0.00002   0.00075   0.00000   0.00075   1.88510
    A6        1.88032  -0.00002  -0.00007   0.00000  -0.00007   1.88025
    A7        1.94867   0.00024  -0.00052   0.00000  -0.00051   1.94816
    A8        1.92278   0.00020   0.00444   0.00000   0.00444   1.92722
    A9        1.89988  -0.00044  -0.00194   0.00000  -0.00194   1.89794
   A10        1.90238   0.00005  -0.00002   0.00000  -0.00001   1.90237
   A11        1.90501  -0.00006   0.00009   0.00000   0.00009   1.90510
   A12        1.88393  -0.00001  -0.00216   0.00000  -0.00216   1.88177
   A13        1.91453  -0.00054   0.00008   0.00000   0.00008   1.91461
   A14        1.91753  -0.00087   0.00046   0.00000   0.00047   1.91800
   A15        2.02157   0.00243   0.00288   0.00000   0.00288   2.02445
   A16        1.84786   0.00034   0.00020   0.00000   0.00020   1.84806
   A17        1.77747  -0.00111  -0.00377   0.00000  -0.00377   1.77370
   A18        1.97144  -0.00043  -0.00038   0.00000  -0.00037   1.97107
   A19        2.05661   0.00020   0.00007   0.00000   0.00007   2.05668
   A20        2.14484   0.00004   0.00034   0.00000   0.00034   2.14518
   A21        2.08141  -0.00024  -0.00035   0.00000  -0.00035   2.08106
   A22        1.98891  -0.00006   0.00026   0.00000   0.00026   1.98917
   A23        1.90377  -0.00012  -0.00019   0.00000  -0.00019   1.90358
   A24        1.93631   0.00012   0.00057   0.00000   0.00057   1.93688
   A25        1.89646  -0.00016   0.00015   0.00000   0.00015   1.89661
   A26        1.90513  -0.00003  -0.00073   0.00000  -0.00073   1.90439
   A27        1.88363  -0.00015  -0.00026   0.00000  -0.00026   1.88337
   A28        1.93752   0.00031   0.00044   0.00000   0.00044   1.93796
   A29        1.91841  -0.00031  -0.00005   0.00000  -0.00005   1.91835
   A30        1.84761   0.00023   0.00217   0.00000   0.00217   1.84978
   A31        1.96032  -0.00009   0.00642   0.00000   0.00637   1.96669
   A32        1.91674  -0.00039  -0.00117   0.00000  -0.00120   1.91554
   A33        1.93509   0.00036   0.00102   0.00000   0.00114   1.93623
   A34        1.88312   0.00019  -0.00872   0.00000  -0.00873   1.87439
   A35        2.03134   0.00044   0.00041   0.00000   0.00053   2.03187
   A36        1.94290  -0.00020  -0.00078   0.00000  -0.00077   1.94213
   A37        1.91619   0.00037   0.00293   0.00000   0.00296   1.91914
   A38        1.91027  -0.00004   0.00005   0.00000   0.00004   1.91031
   A39        1.86908  -0.00022  -0.00252   0.00000  -0.00255   1.86653
   A40        1.92765   0.00012   0.00020   0.00000   0.00020   1.92785
   A41        1.89688  -0.00004   0.00014   0.00000   0.00013   1.89701
   A42        2.11755  -0.00010  -0.00079   0.00000  -0.00080   2.11675
   A43        2.07516  -0.00005  -0.00013   0.00000  -0.00013   2.07503
   A44        2.08995   0.00015   0.00098   0.00000   0.00099   2.09094
   A45        1.98631   0.00015   0.00053   0.00000   0.00053   1.98684
   A46        1.71313   0.00186   0.00272   0.00000   0.00282   1.71595
   A47        1.61279  -0.00168  -0.00466   0.00000  -0.00453   1.60826
   A48        1.39318  -0.00054  -0.00293   0.00000  -0.00301   1.39016
   A49        2.63838  -0.00025   0.02038   0.00000   0.02043   2.65881
   A50        1.63024   0.00034  -0.00419   0.00000  -0.00467   1.62557
   A51        3.10631   0.00132  -0.00022   0.00000  -0.00020   3.10611
   A52        3.29500  -0.00041  -0.01527   0.00000  -0.01526   3.27973
    D1        1.05842   0.00008  -0.01797   0.00000  -0.01797   1.04045
    D2       -1.05796  -0.00029  -0.02067   0.00000  -0.02067  -1.07863
    D3       -3.12053  -0.00013  -0.01946   0.00000  -0.01946  -3.14000
    D4       -1.04560   0.00009  -0.01591   0.00000  -0.01591  -1.06152
    D5        3.12120  -0.00028  -0.01861   0.00000  -0.01861   3.10259
    D6        1.05863  -0.00012  -0.01741   0.00000  -0.01741   1.04122
    D7       -3.11893   0.00033  -0.01566   0.00000  -0.01566  -3.13459
    D8        1.04787  -0.00004  -0.01836   0.00000  -0.01836   1.02952
    D9       -1.01470   0.00012  -0.01715   0.00000  -0.01715  -1.03185
   D10        2.37227  -0.00067  -0.01376   0.00000  -0.01376   2.35851
   D11        0.34782  -0.00027  -0.01431   0.00000  -0.01431   0.33351
   D12       -1.91175  -0.00096  -0.01673   0.00000  -0.01673  -1.92848
   D13       -1.78274  -0.00021  -0.00852   0.00000  -0.00852  -1.79125
   D14        2.47600   0.00018  -0.00907   0.00000  -0.00907   2.46693
   D15        0.21643  -0.00051  -0.01148   0.00000  -0.01148   0.20495
   D16        0.27104  -0.00023  -0.01107   0.00000  -0.01107   0.25997
   D17       -1.75341   0.00017  -0.01162   0.00000  -0.01163  -1.76503
   D18        2.27021  -0.00053  -0.01404   0.00000  -0.01404   2.25617
   D19       -1.23780   0.00034   0.00407   0.00000   0.00407  -1.23374
   D20        1.87600   0.00025   0.00667   0.00000   0.00667   1.88267
   D21        2.90161  -0.00013   0.00183   0.00000   0.00183   2.90344
   D22       -0.26778  -0.00022   0.00444   0.00000   0.00444  -0.26334
   D23        0.83456  -0.00008   0.00296   0.00000   0.00296   0.83752
   D24       -2.33483  -0.00018   0.00556   0.00000   0.00556  -2.32926
   D25        1.66982   0.00041  -0.02242   0.00000  -0.02247   1.64735
   D26       -1.94128   0.00017  -0.00121   0.00000  -0.00116  -1.94244
   D27       -2.53732   0.00024  -0.02339   0.00000  -0.02344  -2.56076
   D28        0.13477   0.00000  -0.00219   0.00000  -0.00213   0.13263
   D29       -0.56337  -0.00015  -0.02538   0.00000  -0.02543  -0.58880
   D30        2.10871  -0.00039  -0.00417   0.00000  -0.00412   2.10459
   D31       -0.08578   0.00000  -0.00015   0.00000  -0.00015  -0.08593
   D32        3.08256   0.00008  -0.00267   0.00000  -0.00267   3.07989
   D33        0.97713  -0.00011   0.00349   0.00000   0.00349   0.98062
   D34       -1.08942   0.00005   0.00523   0.00000   0.00524  -1.08418
   D35        3.11305  -0.00011   0.00325   0.00000   0.00325   3.11630
   D36       -1.12123  -0.00002   0.00384   0.00000   0.00384  -1.11739
   D37        3.09540   0.00014   0.00558   0.00000   0.00559   3.10099
   D38        1.01469  -0.00002   0.00360   0.00000   0.00360   1.01829
   D39        3.08773  -0.00001   0.00436   0.00000   0.00435   3.09209
   D40        1.02118   0.00014   0.00610   0.00000   0.00611   1.02728
   D41       -1.05954  -0.00002   0.00412   0.00000   0.00412  -1.05541
   D42        0.47091  -0.00014   0.01809   0.00000   0.01811   0.48902
   D43        2.56557   0.00006   0.01963   0.00000   0.01967   2.58523
   D44       -1.65494  -0.00004   0.01843   0.00000   0.01844  -1.63650
   D45        2.49684  -0.00027   0.02002   0.00000   0.02001   2.51685
   D46       -1.69170  -0.00007   0.02155   0.00000   0.02157  -1.67013
   D47        0.37099  -0.00017   0.02035   0.00000   0.02034   0.39133
   D48       -1.70691  -0.00006   0.00914   0.00000   0.00915  -1.69776
   D49        0.38774   0.00015   0.01068   0.00000   0.01071   0.39845
   D50        2.45043   0.00005   0.00947   0.00000   0.00948   2.45991
   D51        0.83487  -0.00032  -0.03327   0.00000  -0.03330   0.80157
   D52       -2.46013   0.00009  -0.01800   0.00000  -0.01803  -2.47816
   D53       -1.09165  -0.00006  -0.04639   0.00000  -0.04630  -1.13795
   D54        2.98878  -0.00052  -0.02781   0.00000  -0.02784   2.96094
   D55       -0.30622  -0.00011  -0.01255   0.00000  -0.01257  -0.31880
   D56        1.06225  -0.00026  -0.04094   0.00000  -0.04084   1.02142
   D57       -1.19485  -0.00066  -0.03407   0.00000  -0.03410  -1.22895
   D58        1.79334  -0.00025  -0.01880   0.00000  -0.01884   1.77450
   D59       -3.12137  -0.00040  -0.04719   0.00000  -0.04710   3.11471
   D60        0.04903  -0.00001  -0.01068   0.00000  -0.01070   0.03833
   D61       -3.12726  -0.00006  -0.00861   0.00000  -0.00862  -3.13588
   D62        0.14893   0.00004   0.01278   0.00000   0.01281   0.16174
   D63       -2.49969   0.00027  -0.01045   0.00000  -0.01044  -2.51014
   D64        1.80805  -0.00020  -0.00066   0.00000  -0.00065   1.80740
   D65       -1.29857  -0.00015  -0.00273   0.00000  -0.00273  -1.30129
   D66       -0.30361  -0.00004   0.00013   0.00000   0.00013  -0.30348
   D67        2.87296   0.00001  -0.00193   0.00000  -0.00195   2.87101
   D68       -2.38623  -0.00005   0.00123   0.00000   0.00124  -2.38498
   D69        0.79035   0.00000  -0.00084   0.00000  -0.00083   0.78951
   D70        3.09928  -0.00002  -0.00127   0.00000  -0.00128   3.09800
   D71       -0.07644  -0.00008   0.00073   0.00000   0.00073  -0.07571
         Item               Value     Threshold  Converged?
 Maximum Force            0.002425     0.000450     NO 
 RMS     Force            0.000424     0.000300     NO 
 Maximum Displacement     0.146930     0.001800     NO 
 RMS     Displacement     0.030990     0.001200     NO 
 Predicted change in Energy=-7.985369D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 02:03:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.019210    1.988187    0.819995
      2          6           0       -2.748640    0.509732    0.537779
      3          1           0       -2.154862    2.603428    0.591443
      4          1           0       -3.270179    2.109368    1.868221
      5          1           0       -3.855641    2.354940    0.235680
      6          7           0       -1.618001    0.002208    1.336577
      7          1           0       -1.857413   -0.895659    1.733742
      8          1           0       -1.448911    0.615364    2.121198
      9          6           0       -2.447369    0.297920   -0.936028
     10          1           0       -3.641101   -0.061081    0.780134
     11          8           0       -3.436997    0.430774   -1.789783
     12          1           0       -4.290089    0.581421   -1.377313
     13          8           0       -1.340056    0.040212   -1.350276
     14          1           0        3.132786    0.111758    1.811149
     15          6           0        3.426656    1.003004    1.265402
     16          7           0        1.087687    1.361234    0.539296
     17          1           0        3.398833    1.854643    1.936420
     18          1           0        1.055582    1.695044    1.491783
     19          8           0        1.666503   -0.727933   -0.940174
     20          6           0        2.484230    1.260627    0.090719
     21          1           0        4.448594    0.880168    0.924791
     22          6           0        2.551187    0.109325   -0.886651
     23          1           0        0.600294    2.051671   -0.014017
     24          8           0        3.586900   -0.019170   -1.665290
     25          1           0        2.784962    2.170258   -0.421676
     26          1           0        4.220049    0.699234   -1.590790
     27         29           0        0.093861   -0.450749    0.289784
     28         17           0       -0.160865   -2.688415    0.673322
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529276   0.000000
     3  H    1.085291   2.176929   0.000000
     4  H    1.084642   2.144975   1.765840   0.000000
     5  H    1.084227   2.172903   1.755267   1.751645   0.000000
     6  N    2.484825   1.474450   2.758585   2.729920   3.428462
     7  H    3.240567   2.049326   3.692822   3.323279   4.099207
     8  H    2.458376   2.051260   2.605939   2.369191   3.517620
     9  C    2.503522   1.519123   2.781024   3.438339   2.754534
    10  H    2.141924   1.086761   3.056816   2.456088   2.485883
    11  O    3.067739   2.428500   3.469082   4.028213   2.824920
    12  H    2.902118   2.459427   3.538885   3.729388   2.436362
    13  O    3.365151   2.401938   3.317267   4.285500   3.768473
    14  H    6.507720   6.030839   5.971208   6.707583   7.506802
    15  C    6.535913   6.237550   5.845418   6.814325   7.477961
    16  N    4.163948   3.929689   3.472735   4.617006   5.051348
    17  H    6.515790   6.446426   5.763087   6.674224   7.467945
    18  H    4.140189   4.097218   3.455825   4.361832   5.112081
    19  O    5.694859   4.817639   5.295909   6.348874   6.432792
    20  C    5.599021   5.305340   4.855410   6.082195   6.435254
    21  H    7.550284   7.217145   6.832743   7.872767   8.462278
    22  C    6.121445   5.502499   5.527405   6.743723   6.881123
    23  H    3.714891   3.727923   2.874352   4.304267   4.473217
    24  O    7.338038   6.728470   6.703633   8.002244   8.039993
    25  H    5.938292   5.856505   5.061216   6.473953   6.675615
    26  H    7.738227   7.288988   7.001970   8.369991   8.443584
    27  Cu   3.990081   3.010620   3.804702   4.512475   4.844934
    28  Cl   5.482906   4.116199   5.655646   5.840749   6.267242
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010556   0.000000
     8  H    1.010040   1.612509   0.000000
     9  C    2.437217   2.983346   3.231767   0.000000
    10  H    2.099182   2.188020   2.657390   2.121106   0.000000
    11  O    3.642326   4.082859   4.391164   1.313739   2.624510
    12  H    3.852368   4.216437   4.506997   1.915913   2.342771
    13  O    2.701458   3.264151   3.520480   1.210023   3.137469
    14  H    4.775688   5.091460   4.619707   6.222521   6.854079
    15  C    5.143464   5.634327   4.965260   6.312496   7.163863
    16  N    3.131031   3.897932   3.081081   3.975404   4.943927
    17  H    5.381446   5.935769   5.007053   6.697195   7.386993
    18  H    3.168254   3.905870   2.798993   4.485186   5.064509
    19  O    4.062594   4.426731   4.569710   4.239851   5.619147
    20  C    4.468118   5.118491   4.473120   5.128516   6.304116
    21  H    6.143612   6.601037   6.023461   7.166308   8.145553
    22  C    4.726135   5.226108   5.030310   5.002356   6.414954
    23  H    3.308358   4.216840   3.289584   3.635106   4.804563
    24  O    6.008548   6.477823   6.332418   6.086441   7.630586
    25  H    5.213250   5.966349   5.177798   5.580994   6.907786
    26  H    6.567964   7.108568   6.776651   6.711500   8.246031
    27  Cu   2.057041   2.467879   2.621225   2.919070   3.787112
    28  Cl   3.130912   2.686400   3.830191   4.091003   4.361919
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959474   0.000000
    13  O    2.177812   2.999388   0.000000
    14  H    7.498701   8.092338   5.477777   0.000000
    15  C    7.534675   8.167608   5.521801   1.085596   0.000000
    16  N    5.173309   5.762115   3.348062   2.713159   2.475143
    17  H    7.914579   8.468851   6.045793   1.767519   1.084587
    18  H    5.705289   6.168312   4.068766   2.631266   2.480354
    19  O    5.301900   6.114449   3.130117   3.228753   3.310415
    20  C    6.267844   6.964756   4.265096   2.168042   1.527880
    21  H    8.351851   9.041765   6.276140   1.762792   1.084188
    22  C    6.064431   6.875076   3.919375   2.759780   2.489265
    23  H    4.698975   5.285457   3.097824   3.675325   3.274895
    24  O    7.039394   7.905098   4.937373   3.508417   3.107969
    25  H    6.603809   7.313959   4.734467   3.056781   2.149531
    26  H    7.664334   8.513630   5.604188   3.619456   2.979863
    27  Cu   4.191496   4.802458   2.233150   3.444710   3.764671
    28  Cl   5.150657   5.652205   3.595948   4.470319   5.181451
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745324   0.000000
    18  H    1.009798   2.390397   0.000000
    19  O    2.624591   4.236209   3.486898   0.000000
    20  C    1.470264   2.143821   2.047616   2.384489   0.000000
    21  H    3.416977   1.753566   3.535256   3.715389   2.167753
    22  C    2.396338   3.425547   3.226188   1.219234   1.511698
    23  H    1.010154   3.416848   1.613043   3.117815   2.045956
    24  O    3.607184   4.064340   4.394679   2.171649   2.436663
    25  H    2.111571   2.457045   2.622577   3.149493   1.086470
    26  H    3.845414   3.801392   4.528548   2.996782   2.481069
    27  Cu   2.081641   4.353055   2.640859   2.015647   2.946574
    28  Cl   4.239870   5.908150   4.622157   3.128279   4.788620
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.734168   0.000000
    23  H    4.130762   2.887937   0.000000
    24  O    2.873994   1.302110   3.991854   0.000000
    25  H    2.498995   2.125629   2.225539   2.642588   0.000000
    26  H    2.532413   1.904968   4.173479   0.960485   2.364363
    27  Cu   4.597638   2.781391   2.571163   4.026151   3.823334
    28  Cl   5.834821   4.197153   4.849764   5.161367   5.786503
                   26         27         28
    26  H    0.000000
    27  Cu   4.678082   0.000000
    28  Cl   5.982873   2.284542   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.094631   -1.888380   -0.838180
      2          6           0       -2.774797   -0.430641   -0.504428
      3          1           0       -2.247246   -2.538063   -0.644000
      4          1           0       -3.361597   -1.962129   -1.886864
      5          1           0       -3.935140   -2.251078   -0.257195
      6          7           0       -1.638385    0.071726   -1.298277
      7          1           0       -1.854358    0.990878   -1.658470
      8          1           0       -1.497753   -0.516267   -2.107392
      9          6           0       -2.449714   -0.283984    0.972240
     10          1           0       -3.651827    0.176051   -0.713697
     11          8           0       -3.432867   -0.418531    1.833180
     12          1           0       -4.295044   -0.527228    1.426453
     13          8           0       -1.330099   -0.076225    1.381452
     14          1           0        3.100753   -0.165654   -1.838113
     15          6           0        3.373112   -1.085475   -1.329913
     16          7           0        1.032837   -1.398877   -0.587467
     17          1           0        3.310847   -1.909912   -2.031878
     18          1           0        0.979115   -1.695339   -1.551269
     19          8           0        1.693899    0.614175    0.961436
     20          6           0        2.437030   -1.358211   -0.153571
     21          1           0        4.402328   -1.007027   -0.998215
     22          6           0        2.551362   -0.247236    0.865200
     23          1           0        0.530717   -2.094424   -0.054080
     24          8           0        3.599685   -0.180099    1.634616
     25          1           0        2.715282   -2.295347    0.320528
     26          1           0        4.209210   -0.914280    1.525121
     27         29           0        0.098988    0.432054   -0.257548
     28         17           0       -0.090366    2.689372   -0.553847
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7391892      0.3392483      0.3073132
 Leave Link  202 at Thu Jul 22 02:03:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3650032145 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    295.296 Ang**2
 GePol: Cavity volume                                =    305.758 Ang**3
 Leave Link  301 at Thu Jul 22 02:03:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.44D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.63D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 02:04:00 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 02:04:00 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.001687    0.002174   -0.001616 Ang=  -0.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994    0.002303   -0.001973    0.001474 Ang=   0.39 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.29D-01
 Max alpha theta=  1.760 degrees.
 Max  beta theta=  1.838 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 02:04:01 2021, MaxMem=  4294967296 cpu:        17.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2161.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.50D-15 for   1725    903.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   2161.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-11 for   1736   1725.
 E= -2747.58521109309    
 DIIS: error= 2.40D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58521109309     IErMin= 1 ErrMin= 2.40D-04
 ErrMax= 2.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 6.12D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.747 Goal=   None    Shift=    0.000
 Gap=   228.958 Goal=   None    Shift=    0.000
 RMSDP=2.20D-04 MaxDP=3.39D-02              OVMax= 4.10D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.62D-04    CP:  1.00D+00
 E= -2747.58521334954     Delta-E=       -0.000002256455 Rises=F Damp=F
 DIIS: error= 8.33D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58521334954     IErMin= 2 ErrMin= 8.33D-06
 ErrMax= 8.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-07 BMatP= 6.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-01 0.985D+00
 Coeff:      0.151D-01 0.985D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=3.33D-03 DE=-2.26D-06 OVMax= 1.27D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.52D-05    CP:  1.00D+00  1.05D+00
 E= -2747.58521333815     Delta-E=        0.000000011394 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58521334954     IErMin= 2 ErrMin= 8.33D-06
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-02 0.551D+00 0.452D+00
 Coeff:     -0.354D-02 0.551D+00 0.452D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.64D-05 MaxDP=2.18D-03 DE= 1.14D-08 OVMax= 6.68D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.28D-06    CP:  1.00D+00  1.08D+00  4.37D-01
 E= -2747.58521350451     Delta-E=       -0.000000166365 Rises=F Damp=F
 DIIS: error= 2.84D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58521350451     IErMin= 4 ErrMin= 2.84D-06
 ErrMax= 2.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 8.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-02 0.207D+00 0.207D+00 0.588D+00
 Coeff:     -0.225D-02 0.207D+00 0.207D+00 0.588D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.02D-06 MaxDP=4.12D-04 DE=-1.66D-07 OVMax= 1.17D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  1.00D+00  1.08D+00  5.16D-01  7.34D-01
 E= -2747.58521350779     Delta-E=       -0.000000003283 Rises=F Damp=F
 DIIS: error= 9.20D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58521350779     IErMin= 5 ErrMin= 9.20D-07
 ErrMax= 9.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03-0.376D-01-0.130D-01 0.269D+00 0.782D+00
 Coeff:     -0.122D-03-0.376D-01-0.130D-01 0.269D+00 0.782D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=2.15D-04 DE=-3.28D-09 OVMax= 9.05D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.87D-07    CP:  1.00D+00  1.08D+00  4.94D-01  8.65D-01  9.16D-01
 E= -2747.58521350858     Delta-E=       -0.000000000782 Rises=F Damp=F
 DIIS: error= 4.44D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58521350858     IErMin= 6 ErrMin= 4.44D-07
 ErrMax= 4.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-10 BMatP= 4.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-04-0.280D-01-0.183D-01 0.807D-01 0.310D+00 0.655D+00
 Coeff:      0.794D-04-0.280D-01-0.183D-01 0.807D-01 0.310D+00 0.655D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.31D-07 MaxDP=4.44D-05 DE=-7.82D-10 OVMax= 5.43D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  1.08D+00  4.97D-01  8.86D-01  9.48D-01
                    CP:  1.09D+00
 E= -2747.58521350879     Delta-E=       -0.000000000210 Rises=F Damp=F
 DIIS: error= 4.24D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58521350879     IErMin= 7 ErrMin= 4.24D-07
 ErrMax= 4.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04-0.193D-02-0.345D-02-0.167D-01-0.391D-01 0.188D+00
 Coeff-Com:  0.873D+00
 Coeff:      0.423D-04-0.193D-02-0.345D-02-0.167D-01-0.391D-01 0.188D+00
 Coeff:      0.873D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.75D-07 MaxDP=5.40D-05 DE=-2.10D-10 OVMax= 7.08D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.20D-08    CP:  1.00D+00  1.08D+00  4.93D-01  9.04D-01  9.46D-01
                    CP:  1.33D+00  1.59D+00
 E= -2747.58521350908     Delta-E=       -0.000000000294 Rises=F Damp=F
 DIIS: error= 3.78D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58521350908     IErMin= 8 ErrMin= 3.78D-07
 ErrMax= 3.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-04 0.151D-01 0.906D-02-0.492D-01-0.185D+00-0.317D+00
 Coeff-Com:  0.232D+00 0.130D+01
 Coeff:     -0.309D-04 0.151D-01 0.906D-02-0.492D-01-0.185D+00-0.317D+00
 Coeff:      0.232D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=6.79D-05 DE=-2.94D-10 OVMax= 1.23D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.05D-08    CP:  1.00D+00  1.08D+00  4.88D-01  9.20D-01  9.49D-01
                    CP:  1.74D+00  2.49D+00  2.21D+00
 E= -2747.58521350933     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58521350933     IErMin= 9 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 9.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.531D-04 0.597D-02 0.627D-02 0.353D-02-0.350D-02-0.286D+00
 Coeff-Com: -0.879D+00 0.353D+00 0.180D+01
 Coeff:     -0.531D-04 0.597D-02 0.627D-02 0.353D-02-0.350D-02-0.286D+00
 Coeff:     -0.879D+00 0.353D+00 0.180D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.76D-07 MaxDP=1.18D-04 DE=-2.46D-10 OVMax= 2.26D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.06D-07    CP:  1.00D+00  1.09D+00  4.76D-01  9.43D-01  9.50D-01
                    CP:  2.40D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2747.58521350972     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 1.83D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58521350972     IErMin=10 ErrMin= 1.83D-07
 ErrMax= 1.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-11 BMatP= 6.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-05-0.102D-01-0.441D-02 0.370D-01 0.155D+00 0.149D+00
 Coeff-Com: -0.507D+00-0.101D+01 0.669D+00 0.152D+01
 Coeff:      0.555D-05-0.102D-01-0.441D-02 0.370D-01 0.155D+00 0.149D+00
 Coeff:     -0.507D+00-0.101D+01 0.669D+00 0.152D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.95D-07 MaxDP=1.15D-04 DE=-3.95D-10 OVMax= 2.52D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  1.00D+00  1.09D+00  4.65D-01  9.68D-01  9.32D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2747.58521350995     Delta-E=       -0.000000000233 Rises=F Damp=F
 DIIS: error= 4.65D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58521350995     IErMin=11 ErrMin= 4.65D-08
 ErrMax= 4.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-12 BMatP= 2.88D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-04-0.591D-02-0.296D-02 0.120D-01 0.721D-01 0.124D+00
 Coeff-Com:  0.108D-01-0.515D+00-0.129D+00 0.620D+00 0.814D+00
 Coeff:      0.160D-04-0.591D-02-0.296D-02 0.120D-01 0.721D-01 0.124D+00
 Coeff:      0.108D-01-0.515D+00-0.129D+00 0.620D+00 0.814D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=2.34D-05 DE=-2.33D-10 OVMax= 5.94D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.00D+00  1.09D+00  4.64D-01  9.73D-01  9.37D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.28D+00
 E= -2747.58521350986     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58521350995     IErMin=12 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 7.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.952D-06 0.188D-02 0.116D-02-0.103D-01-0.284D-01-0.287D-01
 Coeff-Com:  0.145D+00 0.175D+00-0.183D+00-0.303D+00 0.106D+00 0.112D+01
 Coeff:      0.952D-06 0.188D-02 0.116D-02-0.103D-01-0.284D-01-0.287D-01
 Coeff:      0.145D+00 0.175D+00-0.183D+00-0.303D+00 0.106D+00 0.112D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.41D-08 MaxDP=7.97D-06 DE= 8.91D-11 OVMax= 1.80D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.83D-08    CP:  1.00D+00  1.09D+00  4.64D-01  9.70D-01  9.44D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.98D+00
                    CP:  1.40D+00  1.55D+00
 E= -2747.58521350994     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.58521350995     IErMin=13 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-05 0.143D-02 0.815D-03-0.448D-02-0.183D-01-0.277D-01
 Coeff-Com:  0.364D-01 0.122D+00-0.213D-01-0.175D+00-0.112D+00 0.289D+00
 Coeff-Com:  0.910D+00
 Coeff:     -0.235D-05 0.143D-02 0.815D-03-0.448D-02-0.183D-01-0.277D-01
 Coeff:      0.364D-01 0.122D+00-0.213D-01-0.175D+00-0.112D+00 0.289D+00
 Coeff:      0.910D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.69D-08 MaxDP=2.72D-06 DE=-7.46D-11 OVMax= 4.32D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.03D-09    CP:  1.00D+00  1.09D+00  4.64D-01  9.70D-01  9.45D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.70D+00  1.36D+00
 E= -2747.58521350996     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.45D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58521350996     IErMin=14 ErrMin= 1.45D-08
 ErrMax= 1.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 3.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.891D-06-0.406D-04-0.382D-04 0.115D-02 0.149D-02-0.176D-02
 Coeff-Com: -0.242D-01-0.847D-02 0.400D-01 0.236D-01-0.619D-01-0.180D+00
 Coeff-Com:  0.299D+00 0.911D+00
 Coeff:     -0.891D-06-0.406D-04-0.382D-04 0.115D-02 0.149D-02-0.176D-02
 Coeff:     -0.242D-01-0.847D-02 0.400D-01 0.236D-01-0.619D-01-0.180D+00
 Coeff:      0.299D+00 0.911D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=1.64D-06 DE=-1.73D-11 OVMax= 4.53D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.29D-09    CP:  1.00D+00  1.09D+00  4.64D-01  9.69D-01  9.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.44D+00  1.78D+00  1.53D+00  1.76D+00
 E= -2747.58521350996     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58521350996     IErMin=15 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 1.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.859D-03-0.493D-03 0.298D-02 0.113D-01 0.156D-01
 Coeff-Com: -0.282D-01-0.739D-01 0.239D-01 0.111D+00 0.462D-01-0.226D+00
 Coeff-Com: -0.475D+00 0.290D+00 0.130D+01
 Coeff:      0.105D-05-0.859D-03-0.493D-03 0.298D-02 0.113D-01 0.156D-01
 Coeff:     -0.282D-01-0.739D-01 0.239D-01 0.111D+00 0.462D-01-0.226D+00
 Coeff:     -0.475D+00 0.290D+00 0.130D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.54D-06 DE=-7.28D-12 OVMax= 7.23D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.88D-09    CP:  1.00D+00  1.09D+00  4.64D-01  9.69D-01  9.48D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.88D+00  1.73D+00  2.60D+00  2.24D+00
 E= -2747.58521350996     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 9.28D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58521350996     IErMin=16 ErrMin= 9.28D-09
 ErrMax= 9.28D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-14 BMatP= 1.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-05-0.277D-03-0.154D-03 0.119D-03 0.255D-02 0.732D-02
 Coeff-Com:  0.957D-02-0.185D-01-0.260D-01 0.202D-01 0.704D-01 0.875D-01
 Coeff-Com: -0.454D+00-0.741D+00 0.396D+00 0.165D+01
 Coeff:      0.119D-05-0.277D-03-0.154D-03 0.119D-03 0.255D-02 0.732D-02
 Coeff:      0.957D-02-0.185D-01-0.260D-01 0.202D-01 0.704D-01 0.875D-01
 Coeff:     -0.454D+00-0.741D+00 0.396D+00 0.165D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.04D-06 DE= 8.19D-12 OVMax= 1.14D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.14D-09    CP:  1.00D+00  1.09D+00  4.64D-01  9.68D-01  9.49D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.48D+00  2.03D+00  2.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00
 E= -2747.58521350998     Delta-E=       -0.000000000026 Rises=F Damp=F
 DIIS: error= 4.92D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58521350998     IErMin=17 ErrMin= 4.92D-09
 ErrMax= 4.92D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 7.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.83D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.86D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.645D-04-0.678D-03-0.222D-02-0.769D-03 0.123D-01 0.180D-01
 Coeff-Com: -0.170D-01-0.336D-01-0.479D-02 0.123D+00 0.146D+00-0.289D+00
 Coeff-Com: -0.776D+00 0.314D+00 0.151D+01
 Coeff:      0.645D-04-0.678D-03-0.222D-02-0.769D-03 0.123D-01 0.180D-01
 Coeff:     -0.170D-01-0.336D-01-0.479D-02 0.123D+00 0.146D+00-0.289D+00
 Coeff:     -0.776D+00 0.314D+00 0.151D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.97D-06 DE=-2.64D-11 OVMax= 1.09D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.86D-09    CP:  1.00D+00  1.09D+00  4.63D-01  9.68D-01  9.50D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  2.13D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.34D+00
 E= -2747.58521350991     Delta-E=        0.000000000068 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  18 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58521350998     IErMin=16 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-15 BMatP= 2.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.221D-03 0.383D-03-0.476D-03-0.512D-02-0.118D-02 0.849D-02
 Coeff-Com:  0.328D-02-0.142D-01-0.333D-01 0.857D-01 0.208D+00-0.811D-01
 Coeff-Com: -0.391D+00-0.352D-01 0.126D+01
 Coeff:      0.221D-03 0.383D-03-0.476D-03-0.512D-02-0.118D-02 0.849D-02
 Coeff:      0.328D-02-0.142D-01-0.333D-01 0.857D-01 0.208D+00-0.811D-01
 Coeff:     -0.391D+00-0.352D-01 0.126D+01
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.16D-09 MaxDP=3.59D-07 DE= 6.82D-11 OVMax= 3.01D-07

 Error on total polarization charges =  0.01459
 SCF Done:  E(UBHandHLYP) =  -2747.58521351     A.U. after   18 cycles
            NFock= 18  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142081611D+03 PE=-9.649877471205D+03 EE= 2.591785172869D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 02:06:42 2021, MaxMem=  4294967296 cpu:      2545.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12496672D+03


 **** Warning!!: The largest beta MO coefficient is  0.12591383D+03

 Leave Link  801 at Thu Jul 22 02:06:42 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 02:06:43 2021, MaxMem=  4294967296 cpu:        17.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 02:06:43 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     256
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 02:11:12 2021, MaxMem=  4294967296 cpu:      4275.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.79D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.20D+00 5.07D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-01 1.81D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-03 6.11D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.19D-05 8.16D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-07 4.00D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-09 4.60D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.42D-11 4.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.24D-15 3.77D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.55D-15 5.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.13 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 02:29:20 2021, MaxMem=  4294967296 cpu:     17377.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     256
 Leave Link  701 at Thu Jul 22 02:29:31 2021, MaxMem=  4294967296 cpu:       163.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 02:29:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 02:33:09 2021, MaxMem=  4294967296 cpu:      3485.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.86936057D-01-6.49441298D+00-2.60844170D+00
 Polarizability= 1.71882056D+02-2.97187234D+00 1.54089510D+02
                 4.12589649D+00 2.21587342D+00 1.39422839D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000073516    0.000083285   -0.000103266
      2        6          -0.000157608    0.000022137    0.000056564
      3        1          -0.000146108   -0.000132282    0.000068823
      4        1          -0.000025902    0.000084107   -0.000010060
      5        1          -0.000269057   -0.000215544    0.000068511
      6        7          -0.000182311   -0.000381550   -0.000014881
      7        1          -0.000000482    0.000060956    0.000093634
      8        1          -0.000027320    0.000072830   -0.000135263
      9        6          -0.000415659   -0.000041209    0.000119679
     10        1           0.000113321    0.000083887   -0.000159742
     11        8           0.000069785    0.000005543   -0.000049849
     12        1           0.000190452    0.000084199    0.000016749
     13        8           0.000067500    0.000036893   -0.000020395
     14        1           0.000130014    0.000040413    0.000155305
     15        6           0.000036413   -0.000114394   -0.000083869
     16        7           0.000188354   -0.000214959   -0.000122444
     17        1          -0.000001237   -0.000021908    0.000043247
     18        1           0.000025322   -0.000024235    0.000010545
     19        8           0.000005014   -0.000027299   -0.000101852
     20        6           0.000076032    0.000156220   -0.000032768
     21        1           0.000075834    0.000035794    0.000175860
     22        6          -0.000039856    0.000181399   -0.000152719
     23        1           0.000304663    0.000507028   -0.000143806
     24        8           0.000078556   -0.000002886    0.000110715
     25        1          -0.000063579   -0.000168316    0.000074033
     26        1          -0.000054488   -0.000052934   -0.000125074
     27       29           0.000024655   -0.000129793    0.000237647
     28       17          -0.000075825    0.000072618    0.000024678
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000507028 RMS     0.000136732
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 02:33:09 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001147180 RMS     0.000219968
 Search for a local minimum.
 Step number  21 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21997D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0 -1
 ITU=  0
     Eigenvalues ---    0.00065   0.00184   0.00233   0.00274   0.00332
     Eigenvalues ---    0.00437   0.00764   0.01239   0.01248   0.01425
     Eigenvalues ---    0.01683   0.02163   0.02428   0.03354   0.03586
     Eigenvalues ---    0.03758   0.03906   0.04508   0.04630   0.04668
     Eigenvalues ---    0.04770   0.04801   0.04873   0.04920   0.05052
     Eigenvalues ---    0.05253   0.05540   0.05765   0.05832   0.05984
     Eigenvalues ---    0.06226   0.07032   0.07519   0.08436   0.09425
     Eigenvalues ---    0.10538   0.12290   0.12370   0.13310   0.13499
     Eigenvalues ---    0.14273   0.14872   0.16741   0.16890   0.16976
     Eigenvalues ---    0.17328   0.17647   0.18582   0.20815   0.21315
     Eigenvalues ---    0.24396   0.24735   0.26435   0.29173   0.31177
     Eigenvalues ---    0.31273   0.34113   0.34372   0.36213   0.36260
     Eigenvalues ---    0.36319   0.36474   0.36485   0.36637   0.36956
     Eigenvalues ---    0.37101   0.37209   0.47420   0.47600   0.47796
     Eigenvalues ---    0.47884   0.49829   0.51513   0.55722   0.55888
     Eigenvalues ---    0.83046   0.84724   0.92583
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20
 RFO step:  Lambda=-2.30353533D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  8.03D-05 SmlDif=  1.00D-05
 RMS Error=  0.1246005219D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.60333    0.39667
 Iteration  1 RMS(Cart)=  0.06126997 RMS(Int)=  0.00169861
 Iteration  2 RMS(Cart)=  0.00257144 RMS(Int)=  0.00001573
 Iteration  3 RMS(Cart)=  0.00000456 RMS(Int)=  0.00001534
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001534
 ITry= 1 IFail=0 DXMaxC= 3.15D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88991  -0.00010   0.00001  -0.00002   0.00000   2.88991
    R2        2.05090  -0.00021   0.00009   0.00004   0.00013   2.05103
    R3        2.04968   0.00001   0.00000   0.00026   0.00026   2.04994
    R4        2.04889   0.00009   0.00002   0.00131   0.00132   2.05022
    R5        2.78631   0.00036   0.00016   0.00163   0.00179   2.78810
    R6        2.87073  -0.00013  -0.00021  -0.00073  -0.00094   2.86979
    R7        2.05368  -0.00017  -0.00001  -0.00152  -0.00153   2.05215
    R8        1.90967  -0.00002   0.00003  -0.00077  -0.00074   1.90893
    R9        1.90870  -0.00006   0.00001  -0.00042  -0.00041   1.90829
   R10        3.88724   0.00055  -0.00133  -0.00213  -0.00346   3.88378
   R11        2.48261  -0.00017  -0.00003  -0.00052  -0.00055   2.48206
   R12        2.28661   0.00006  -0.00005   0.00004   0.00000   2.28661
   R13        1.81314  -0.00014   0.00003  -0.00127  -0.00125   1.81190
   R14        2.05148   0.00000   0.00002  -0.00001   0.00001   2.05148
   R15        2.04957   0.00000   0.00001   0.00009   0.00010   2.04968
   R16        2.88727   0.00036   0.00004   0.00097   0.00102   2.88829
   R17        2.04882   0.00002   0.00000  -0.00009  -0.00009   2.04873
   R18        1.90824   0.00000   0.00003  -0.00035  -0.00032   1.90792
   R19        2.77840   0.00013   0.00010  -0.00043  -0.00031   2.77808
   R20        1.90891   0.00028  -0.00015   0.00125   0.00110   1.91002
   R21        3.93373   0.00060   0.00061   0.00516   0.00576   3.93949
   R22        2.30402   0.00002  -0.00002  -0.00006  -0.00008   2.30394
   R23        3.80902   0.00015  -0.00114   0.00150   0.00036   3.80938
   R24        2.85670  -0.00002   0.00002   0.00027   0.00030   2.85700
   R25        2.05313  -0.00019  -0.00006  -0.00069  -0.00075   2.05238
   R26        2.46063   0.00004   0.00000   0.00037   0.00037   2.46100
   R27        1.81505  -0.00009  -0.00001  -0.00007  -0.00008   1.81498
   R28        4.31716  -0.00006   0.00101  -0.00113  -0.00011   4.31704
    A1        1.94796   0.00005  -0.00034  -0.00226  -0.00259   1.94536
    A2        1.90424   0.00014   0.00052  -0.00038   0.00014   1.90438
    A3        1.94342  -0.00030  -0.00044  -0.00134  -0.00178   1.94164
    A4        1.90124  -0.00005   0.00055   0.00228   0.00282   1.90406
    A5        1.88510   0.00020  -0.00030   0.00938   0.00908   1.89418
    A6        1.88025  -0.00003   0.00003  -0.00777  -0.00775   1.87249
    A7        1.94816   0.00040   0.00020   0.00514   0.00534   1.95350
    A8        1.92722  -0.00011  -0.00176   0.00127  -0.00052   1.92670
    A9        1.89794  -0.00021   0.00077  -0.00196  -0.00119   1.89675
   A10        1.90237  -0.00008   0.00001   0.00449   0.00449   1.90686
   A11        1.90510  -0.00009  -0.00004  -0.00335  -0.00337   1.90173
   A12        1.88177   0.00008   0.00086  -0.00610  -0.00524   1.87653
   A13        1.91461  -0.00030  -0.00003  -0.00002  -0.00008   1.91453
   A14        1.91800  -0.00018  -0.00018  -0.00127  -0.00153   1.91646
   A15        2.02445   0.00077  -0.00114  -0.00021  -0.00141   2.02304
   A16        1.84806   0.00011  -0.00008   0.00307   0.00305   1.85111
   A17        1.77370  -0.00030   0.00150   0.01361   0.01512   1.78882
   A18        1.97107  -0.00017   0.00015  -0.01326  -0.01314   1.95792
   A19        2.05668   0.00012  -0.00003  -0.00035  -0.00038   2.05630
   A20        2.14518  -0.00007  -0.00013   0.00294   0.00280   2.14798
   A21        2.08106  -0.00005   0.00014  -0.00250  -0.00237   2.07869
   A22        1.98917  -0.00018  -0.00010  -0.00210  -0.00221   1.98696
   A23        1.90358  -0.00013   0.00007  -0.00109  -0.00102   1.90257
   A24        1.93688   0.00025  -0.00023   0.00044   0.00021   1.93709
   A25        1.89661  -0.00018  -0.00006  -0.00059  -0.00065   1.89596
   A26        1.90439  -0.00006   0.00029   0.00008   0.00037   1.90476
   A27        1.88337  -0.00011   0.00010  -0.00030  -0.00020   1.88317
   A28        1.93796   0.00021  -0.00017   0.00140   0.00123   1.93919
   A29        1.91835  -0.00005   0.00002  -0.00052  -0.00050   1.91786
   A30        1.84978   0.00000  -0.00086  -0.00085  -0.00171   1.84807
   A31        1.96669  -0.00007  -0.00253  -0.00368  -0.00620   1.96049
   A32        1.91554  -0.00028   0.00048   0.00415   0.00463   1.92016
   A33        1.93623   0.00009  -0.00045   0.00018  -0.00030   1.93593
   A34        1.87439   0.00031   0.00346   0.00095   0.00441   1.87879
   A35        2.03187   0.00027  -0.00021   0.00077   0.00050   2.03237
   A36        1.94213   0.00008   0.00031  -0.00046  -0.00015   1.94198
   A37        1.91914   0.00009  -0.00117  -0.00102  -0.00220   1.91695
   A38        1.91031  -0.00005  -0.00002   0.00038   0.00036   1.91067
   A39        1.86653  -0.00010   0.00101   0.00055   0.00156   1.86809
   A40        1.92785  -0.00003  -0.00008   0.00060   0.00052   1.92838
   A41        1.89701   0.00001  -0.00005  -0.00006  -0.00011   1.89690
   A42        2.11675  -0.00005   0.00032   0.00019   0.00048   2.11723
   A43        2.07503  -0.00012   0.00005  -0.00042  -0.00036   2.07468
   A44        2.09094   0.00018  -0.00039   0.00017  -0.00021   2.09073
   A45        1.98684   0.00015  -0.00021   0.00073   0.00052   1.98736
   A46        1.71595   0.00115  -0.00112  -0.00212  -0.00324   1.71271
   A47        1.60826  -0.00090   0.00180   0.00172   0.00352   1.61178
   A48        1.39016  -0.00025   0.00120  -0.00008   0.00110   1.39127
   A49        2.65881  -0.00023  -0.00810  -0.00376  -0.01188   2.64694
   A50        1.62557   0.00016   0.00185   0.00474   0.00665   1.63222
   A51        3.10611   0.00089   0.00008  -0.00220  -0.00213   3.10398
   A52        3.27973   0.00010   0.00605   0.00907   0.01512   3.29486
    D1        1.04045   0.00008   0.00713   0.09005   0.09718   1.13763
    D2       -1.07863  -0.00002   0.00820   0.07997   0.08817  -0.99046
    D3       -3.14000   0.00007   0.00772   0.08782   0.09554  -3.04446
    D4       -1.06152   0.00002   0.00631   0.08889   0.09521  -0.96631
    D5        3.10259  -0.00007   0.00738   0.07881   0.08620  -3.09440
    D6        1.04122   0.00002   0.00690   0.08666   0.09357   1.13479
    D7       -3.13459   0.00015   0.00621   0.09955   0.10576  -3.02883
    D8        1.02952   0.00006   0.00728   0.08947   0.09674   1.12626
    D9       -1.03185   0.00015   0.00680   0.09732   0.10412  -0.92773
   D10        2.35851  -0.00016   0.00546  -0.10097  -0.09552   2.26299
   D11        0.33351  -0.00001   0.00568  -0.10394  -0.09827   0.23524
   D12       -1.92848  -0.00028   0.00664  -0.08381  -0.07719  -2.00567
   D13       -1.79125  -0.00009   0.00338  -0.09290  -0.08952  -1.88077
   D14        2.46693   0.00006   0.00360  -0.09588  -0.09227   2.37466
   D15        0.20495  -0.00021   0.00455  -0.07575  -0.07119   0.13376
   D16        0.25997  -0.00009   0.00439  -0.09957  -0.09518   0.16479
   D17       -1.76503   0.00005   0.00461  -0.10254  -0.09793  -1.86296
   D18        2.25617  -0.00021   0.00557  -0.08242  -0.07685   2.17932
   D19       -1.23374   0.00032  -0.00161   0.06043   0.05881  -1.17492
   D20        1.88267   0.00023  -0.00265   0.06459   0.06194   1.94461
   D21        2.90344  -0.00005  -0.00073   0.05018   0.04945   2.95289
   D22       -0.26334  -0.00015  -0.00176   0.05433   0.05257  -0.21077
   D23        0.83752   0.00006  -0.00117   0.05513   0.05396   0.89148
   D24       -2.32926  -0.00004  -0.00221   0.05929   0.05709  -2.27218
   D25        1.64735   0.00043   0.00891   0.05148   0.06042   1.70777
   D26       -1.94244   0.00025   0.00046   0.04730   0.04777  -1.89467
   D27       -2.56076   0.00025   0.00930   0.06048   0.06982  -2.49094
   D28        0.13263   0.00007   0.00085   0.05629   0.05717   0.18981
   D29       -0.58880   0.00014   0.01009   0.06613   0.07617  -0.51263
   D30        2.10459  -0.00004   0.00163   0.06195   0.06353   2.16812
   D31       -0.08593   0.00005   0.00006   0.02019   0.02025  -0.06568
   D32        3.07989   0.00014   0.00106   0.01612   0.01718   3.09707
   D33        0.98062  -0.00003  -0.00138  -0.00396  -0.00534   0.97528
   D34       -1.08418  -0.00001  -0.00208  -0.00370  -0.00578  -1.08997
   D35        3.11630  -0.00005  -0.00129  -0.00324  -0.00453   3.11177
   D36       -1.11739   0.00001  -0.00152  -0.00293  -0.00445  -1.12184
   D37        3.10099   0.00003  -0.00222  -0.00268  -0.00489   3.09610
   D38        1.01829  -0.00001  -0.00143  -0.00222  -0.00364   1.01465
   D39        3.09209   0.00006  -0.00173  -0.00346  -0.00519   3.08690
   D40        1.02728   0.00007  -0.00242  -0.00321  -0.00563   1.02166
   D41       -1.05541   0.00004  -0.00164  -0.00274  -0.00438  -1.05979
   D42        0.48902  -0.00003  -0.00718  -0.00657  -0.01375   0.47527
   D43        2.58523   0.00006  -0.00780  -0.00773  -0.01554   2.56969
   D44       -1.63650   0.00000  -0.00731  -0.00715  -0.01447  -1.65097
   D45        2.51685  -0.00023  -0.00794  -0.00549  -0.01343   2.50342
   D46       -1.67013  -0.00013  -0.00856  -0.00665  -0.01521  -1.68534
   D47        0.39133  -0.00020  -0.00807  -0.00608  -0.01415   0.37718
   D48       -1.69776   0.00004  -0.00363  -0.00159  -0.00522  -1.70297
   D49        0.39845   0.00013  -0.00425  -0.00275  -0.00700   0.39145
   D50        2.45991   0.00007  -0.00376  -0.00217  -0.00594   2.45397
   D51        0.80157   0.00008   0.01321   0.01930   0.03251   0.83408
   D52       -2.47816  -0.00001   0.00715   0.01023   0.01738  -2.46078
   D53       -1.13795  -0.00002   0.01836   0.02310   0.04145  -1.09650
   D54        2.96094   0.00003   0.01104   0.01604   0.02708   2.98802
   D55       -0.31880  -0.00007   0.00499   0.00697   0.01196  -0.30684
   D56        1.02142  -0.00008   0.01620   0.01984   0.03603   1.05744
   D57       -1.22895  -0.00007   0.01353   0.02179   0.03532  -1.19363
   D58        1.77450  -0.00016   0.00747   0.01272   0.02020   1.79470
   D59        3.11471  -0.00017   0.01868   0.02559   0.04426  -3.12421
   D60        0.03833   0.00008   0.00424   0.01353   0.01778   0.05611
   D61       -3.13588   0.00002   0.00342   0.01151   0.01494  -3.12094
   D62        0.16174  -0.00001  -0.00508  -0.01135  -0.01643   0.14531
   D63       -2.51014   0.00022   0.00414  -0.00605  -0.00192  -2.51206
   D64        1.80740  -0.00005   0.00026  -0.00799  -0.00774   1.79966
   D65       -1.30129   0.00002   0.00108  -0.00594  -0.00486  -1.30615
   D66       -0.30348  -0.00013  -0.00005  -0.00719  -0.00724  -0.31072
   D67        2.87101  -0.00007   0.00077  -0.00514  -0.00436   2.86665
   D68       -2.38498  -0.00005  -0.00049  -0.00818  -0.00867  -2.39365
   D69        0.78951   0.00002   0.00033  -0.00612  -0.00579   0.78372
   D70        3.09800  -0.00005   0.00051  -0.00285  -0.00234   3.09566
   D71       -0.07571  -0.00011  -0.00029  -0.00484  -0.00513  -0.08084
         Item               Value     Threshold  Converged?
 Maximum Force            0.001147     0.000450     NO 
 RMS     Force            0.000220     0.000300     YES
 Maximum Displacement     0.315190     0.001800     NO 
 RMS     Displacement     0.061009     0.001200     NO 
 Predicted change in Energy=-1.157055D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 02:33:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.115142    1.960185    0.811487
      2          6           0       -2.753331    0.501865    0.526747
      3          1           0       -2.317427    2.632831    0.512826
      4          1           0       -3.300689    2.079234    1.873630
      5          1           0       -4.022432    2.248943    0.291379
      6          7           0       -1.611563    0.047908    1.343499
      7          1           0       -1.844272   -0.822732    1.799862
      8          1           0       -1.434286    0.712302    2.083025
      9          6           0       -2.422412    0.316187   -0.943708
     10          1           0       -3.615423   -0.120042    0.748838
     11          8           0       -3.395440    0.461055   -1.813985
     12          1           0       -4.252462    0.619628   -1.414371
     13          8           0       -1.308094    0.065432   -1.343172
     14          1           0        3.167036    0.080715    1.800124
     15          6           0        3.465041    0.971197    1.255367
     16          7           0        1.118852    1.362737    0.570283
     17          1           0        3.461127    1.817901    1.933249
     18          1           0        1.106708    1.674610    1.530458
     19          8           0        1.658555   -0.724779   -0.932951
     20          6           0        2.506634    1.251398    0.098214
     21          1           0        4.479492    0.835261    0.897915
     22          6           0        2.547824    0.108171   -0.890244
     23          1           0        0.629807    2.072643    0.042594
     24          8           0        3.568300   -0.019983   -1.689119
     25          1           0        2.809409    2.162071   -0.410274
     26          1           0        4.205396    0.695748   -1.623622
     27         29           0        0.097049   -0.435429    0.308648
     28         17           0       -0.179466   -2.667542    0.708737
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529274   0.000000
     3  H    1.085357   2.175137   0.000000
     4  H    1.084780   2.145178   1.767784   0.000000
     5  H    1.084928   2.172164   1.761661   1.747350   0.000000
     6  N    2.490098   1.475397   2.805368   2.694526   3.429839
     7  H    3.215061   2.049821   3.717694   3.247768   4.056487
     8  H    2.449346   2.050894   2.633229   2.322888   3.502822
     9  C    2.502661   1.518625   2.738494   3.437601   2.796614
    10  H    2.140455   1.085953   3.052671   2.490186   2.446837
    11  O    3.036291   2.427549   3.360472   4.028149   2.832353
    12  H    2.836377   2.455443   3.392850   3.721192   2.370055
    13  O    3.390880   2.403286   3.324909   4.286450   3.848001
    14  H    6.631407   6.070388   6.184640   6.769856   7.659371
    15  C    6.668878   6.278481   6.062123   6.883684   7.656642
    16  N    4.282735   3.966963   3.663939   4.663091   5.224552
    17  H    6.672773   6.506127   6.006113   6.767127   7.673668
    18  H    4.292143   4.157243   3.698441   4.439216   5.307848
    19  O    5.748067   4.806258   5.401134   6.350865   6.528064
    20  C    5.710998   5.330354   5.035060   6.128819   6.607656
    21  H    7.677980   7.250010   7.041140   7.939188   8.639970
    22  C    6.196372   5.501373   5.658019   6.762337   7.010521
    23  H    3.824720   3.761299   3.036629   4.336074   4.662220
    24  O    7.405572   6.719034   6.821127   8.017662   8.166371
    25  H    6.052583   5.880338   5.230505   6.523525   6.868327
    26  H    7.817853   7.285984   7.131894   8.395601   8.589342
    27  Cu   4.038562   3.008448   3.909681   4.507474   4.916938
    28  Cl   5.481295   4.086935   5.718671   5.799214   6.254150
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010165   0.000000
     8  H    1.009824   1.613877   0.000000
     9  C    2.441469   3.026311   3.208491   0.000000
    10  H    2.096970   2.176097   2.688905   2.116196   0.000000
    11  O    3.650016   4.136922   4.369890   1.313450   2.637068
    12  H    3.860966   4.267443   4.492492   1.913814   2.373268
    13  O    2.703813   3.309831   3.489010   1.210023   3.120044
    14  H    4.800478   5.092094   4.653074   6.231051   6.866385
    15  C    5.160634   5.630582   4.975485   6.318788   7.181946
    16  N    3.127588   3.881783   3.038086   3.990988   4.964259
    17  H    5.404893   5.927731   5.020941   6.719231   7.432093
    18  H    3.173344   3.875252   2.772727   4.519015   5.111773
    19  O    4.058688   4.443833   4.552689   4.211653   5.568569
    20  C    4.467513   5.111556   4.445329   5.124033   6.307435
    21  H    6.157875   6.599427   6.032609   7.162213   8.152452
    22  C    4.721625   5.233904   5.006246   4.974875   6.381558
    23  H    3.288715   4.194312   3.205365   3.657044   4.829971
    24  O    6.002697   6.489478   6.308025   6.046262   7.586799
    25  H    5.204844   5.954032   5.131015   5.573490   6.915927
    26  H    6.562052   7.115089   6.748742   6.673394   8.213360
    27  Cu   2.055210   2.478396   2.609730   2.912217   3.751757
    28  Cl   3.134883   2.713937   3.858313   4.082158   4.277518
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958814   0.000000
    13  O    2.176051   2.996917   0.000000
    14  H    7.501502   8.103848   5.468759   0.000000
    15  C    7.533085   8.173797   5.509595   1.085599   0.000000
    16  N    5.184264   5.774259   3.351772   2.711300   2.475328
    17  H    7.930656   8.493637   6.045788   1.766926   1.084642
    18  H    5.738236   6.205297   4.083928   2.618811   2.476328
    19  O    5.265480   6.081062   3.097373   3.223979   3.305823
    20  C    6.254248   6.955029   4.246912   2.168670   1.528418
    21  H    8.337204   9.035495   6.253899   1.762346   1.084140
    22  C    6.024965   6.839604   3.882663   2.760844   2.487921
    23  H    4.716642   5.298164   3.115237   3.673449   3.274532
    24  O    6.981451   7.851682   4.889396   3.513683   3.108553
    25  H    6.585135   7.297765   4.713812   3.057090   2.149976
    26  H    7.606840   8.460788   5.556484   3.630220   2.985394
    27  Cu   4.184105   4.795851   2.225712   3.451917   3.770709
    28  Cl   5.147303   5.648218   3.599065   4.465772   5.178963
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.747927   0.000000
    18  H    1.009628   2.392919   0.000000
    19  O    2.628444   4.234335   3.482814   0.000000
    20  C    1.470097   2.144606   2.047004   2.384915   0.000000
    21  H    3.417525   1.753444   3.532745   3.707220   2.169068
    22  C    2.397715   3.424823   3.223406   1.219193   1.511858
    23  H    1.010736   3.414066   1.612329   3.136174   2.049395
    24  O    3.607854   4.063355   4.392808   2.171556   2.436823
    25  H    2.111495   2.456683   2.627404   3.151438   1.086074
    26  H    3.845107   3.803222   4.528605   2.996885   2.481785
    27  Cu   2.084691   4.362780   2.639034   2.015835   2.948859
    28  Cl   4.236501   5.905298   4.602581   3.138118   4.790194
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.730844   0.000000
    23  H    4.133130   2.899677   0.000000
    24  O    2.873057   1.302304   4.001582   0.000000
    25  H    2.502190   2.125394   2.227949   2.640591   0.000000
    26  H    2.540225   1.905422   4.178152   0.960444   2.360316
    27  Cu   4.600836   2.781931   2.577798   4.026568   3.823709
    28  Cl   5.831921   4.207069   4.854691   5.177357   5.788844
                   26         27         28
    26  H    0.000000
    27  Cu   4.678861   0.000000
    28  Cl   5.998219   2.284482   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.13D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.199216   -1.806144   -0.883598
      2          6           0       -2.782649   -0.386065   -0.498203
      3          1           0       -2.422078   -2.525937   -0.647053
      4          1           0       -3.402062   -1.840081   -1.948704
      5          1           0       -4.109583   -2.101214   -0.372488
      6          7           0       -1.635832    0.087503   -1.296539
      7          1           0       -1.843336    0.996901   -1.684315
      8          1           0       -1.491335   -0.526209   -2.085350
      9          6           0       -2.427095   -0.320825    0.976771
     10          1           0       -3.624955    0.279715   -0.661145
     11          8           0       -3.393715   -0.496062    1.848602
     12          1           0       -4.260710   -0.595251    1.451354
     13          8           0       -1.299733   -0.138567    1.376761
     14          1           0        3.132575   -0.075311   -1.826045
     15          6           0        3.405732   -1.013244   -1.352557
     16          7           0        1.055900   -1.373604   -0.662859
     17          1           0        3.363497   -1.806999   -2.090538
     18          1           0        1.020801   -1.613192   -1.643019
     19          8           0        1.687614    0.577597    0.981060
     20          6           0        2.452518   -1.345030   -0.204792
     21          1           0        4.428720   -0.938903   -1.001375
     22          6           0        2.546334   -0.279925    0.864069
     23          1           0        0.548717   -2.103323   -0.181337
     24          8           0        3.580567   -0.246110    1.654774
     25          1           0        2.729277   -2.300576    0.230978
     26          1           0        4.191143   -0.976476    1.527436
     27         29           0        0.101528    0.434327   -0.254819
     28         17           0       -0.101005    2.698036   -0.486035
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7411388      0.3371213      0.3072760
 Leave Link  202 at Thu Jul 22 02:33:09 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.7542553703 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2213
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.75D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    296.127 Ang**2
 GePol: Cavity volume                                =    305.422 Ang**3
 Leave Link  301 at Thu Jul 22 02:33:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.40D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 02:33:11 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 02:33:11 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999867   -0.016249   -0.001100    0.000680 Ang=  -1.87 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04816931387    
 Leave Link  401 at Thu Jul 22 02:33:14 2021, MaxMem=  4294967296 cpu:        43.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14692107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    311.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.86D-15 for   1365    361.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2178.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.21D-12 for   2181   1707.
 E= -2747.57788786444    
 DIIS: error= 4.10D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57788786444     IErMin= 1 ErrMin= 4.10D-03
 ErrMax= 4.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-02 BMatP= 4.32D-02
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.10D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.463 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.82D-03 MaxDP=1.53D-01              OVMax= 1.72D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.82D-03    CP:  9.98D-01
 E= -2747.58474799602     Delta-E=       -0.006860131586 Rises=F Damp=F
 DIIS: error= 3.63D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58474799602     IErMin= 2 ErrMin= 3.63D-04
 ErrMax= 3.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-04 BMatP= 4.32D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03
 Coeff-Com: -0.497D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.495D-01 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.13D-04 MaxDP=3.25D-02 DE=-6.86D-03 OVMax= 4.03D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.94D-04    CP:  9.98D-01  1.06D+00
 E= -2747.58500154140     Delta-E=       -0.000253545380 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58500154140     IErMin= 3 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-05 BMatP= 4.96D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.154D-01 0.162D+00 0.853D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.154D-01 0.162D+00 0.853D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=1.99D-02 DE=-2.54D-04 OVMax= 1.55D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  9.98D-01  1.09D+00  8.55D-01
 E= -2747.58501330033     Delta-E=       -0.000011758932 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58501330033     IErMin= 4 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-05 BMatP= 7.78D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com:  0.223D-03-0.100D+00 0.491D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.222D+00 0.778D+00
 Coeff:      0.223D-03-0.100D+00 0.491D+00 0.609D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.75D-05 MaxDP=1.02D-02 DE=-1.18D-05 OVMax= 7.87D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  9.98D-01  1.07D+00  9.54D-01  5.69D-01
 E= -2747.58502448644     Delta-E=       -0.000011186109 Rises=F Damp=F
 DIIS: error= 3.25D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58502448644     IErMin= 5 ErrMin= 3.25D-05
 ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 5.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.585D-03-0.501D-01 0.188D+00 0.269D+00 0.592D+00
 Coeff:      0.585D-03-0.501D-01 0.188D+00 0.269D+00 0.592D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.49D-03 DE=-1.12D-05 OVMax= 3.68D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.69D-06    CP:  9.98D-01  1.07D+00  9.69D-01  6.33D-01  7.74D-01
 E= -2747.58502522704     Delta-E=       -0.000000740594 Rises=F Damp=F
 DIIS: error= 3.02D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58502522704     IErMin= 6 ErrMin= 3.02D-05
 ErrMax= 3.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-07 BMatP= 1.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03 0.404D-02-0.405D-01-0.402D-01 0.187D+00 0.889D+00
 Coeff:      0.149D-03 0.404D-02-0.405D-01-0.402D-01 0.187D+00 0.889D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.50D-03 DE=-7.41D-07 OVMax= 5.65D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.09D-06    CP:  9.98D-01  1.07D+00  9.68D-01  6.02D-01  9.50D-01
                    CP:  1.25D+00
 E= -2747.58502590911     Delta-E=       -0.000000682069 Rises=F Damp=F
 DIIS: error= 2.67D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58502590911     IErMin= 7 ErrMin= 2.67D-05
 ErrMax= 2.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-07 BMatP= 5.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03 0.160D-01-0.680D-01-0.917D-01-0.106D+00 0.309D+00
 Coeff-Com:  0.940D+00
 Coeff:     -0.116D-03 0.160D-01-0.680D-01-0.917D-01-0.106D+00 0.309D+00
 Coeff:      0.940D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.91D-03 DE=-6.82D-07 OVMax= 6.30D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.76D-06    CP:  9.98D-01  1.07D+00  9.55D-01  6.54D-01  9.33D-01
                    CP:  1.90D+00  1.42D+00
 E= -2747.58502654112     Delta-E=       -0.000000632012 Rises=F Damp=F
 DIIS: error= 2.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58502654112     IErMin= 8 ErrMin= 2.35D-05
 ErrMax= 2.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-07 BMatP= 3.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-03 0.675D-02-0.862D-02-0.248D-01-0.219D+00-0.547D+00
 Coeff-Com:  0.568D+00 0.122D+01
 Coeff:     -0.196D-03 0.675D-02-0.862D-02-0.248D-01-0.219D+00-0.547D+00
 Coeff:      0.568D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.22D-05 MaxDP=1.76D-03 DE=-6.32D-07 OVMax= 1.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.31D-06    CP:  9.98D-01  1.07D+00  9.51D-01  6.72D-01  9.80D-01
                    CP:  2.51D+00  2.63D+00  2.07D+00
 E= -2747.58502741539     Delta-E=       -0.000000874269 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58502741539     IErMin= 9 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 2.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.204D-01 0.919D-01 0.119D+00 0.842D-01-0.591D+00
 Coeff-Com: -0.113D+01 0.267D+00 0.218D+01
 Coeff:      0.103D-03-0.204D-01 0.919D-01 0.119D+00 0.842D-01-0.591D+00
 Coeff:     -0.113D+01 0.267D+00 0.218D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.09D-05 MaxDP=5.34D-03 DE=-8.74D-07 OVMax= 2.27D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.65D-05    CP:  9.98D-01  1.07D+00  9.35D-01  7.65D-01  9.20D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58502853496     Delta-E=       -0.000001119570 Rises=F Damp=F
 DIIS: error= 6.84D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58502853496     IErMin=10 ErrMin= 6.84D-06
 ErrMax= 6.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 1.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-03-0.982D-02 0.349D-01 0.509D-01 0.117D+00 0.268D-01
 Coeff-Com: -0.644D+00-0.395D+00 0.777D+00 0.104D+01
 Coeff:      0.115D-03-0.982D-02 0.349D-01 0.509D-01 0.117D+00 0.268D-01
 Coeff:     -0.644D+00-0.395D+00 0.777D+00 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=2.93D-03 DE=-1.12D-06 OVMax= 1.03D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  9.98D-01  1.08D+00  9.32D-01  8.12D-01  8.74D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2747.58502871737     Delta-E=       -0.000000182414 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58502871737     IErMin=11 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-09 BMatP= 3.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-05 0.258D-02-0.146D-01-0.171D-01 0.117D-01 0.169D+00
 Coeff-Com:  0.108D+00-0.174D+00-0.370D+00 0.299D+00 0.984D+00
 Coeff:      0.609D-05 0.258D-02-0.146D-01-0.171D-01 0.117D-01 0.169D+00
 Coeff:      0.108D+00-0.174D+00-0.370D+00 0.299D+00 0.984D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.84D-06 MaxDP=8.38D-04 DE=-1.82D-07 OVMax= 3.22D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.77D-07    CP:  9.98D-01  1.08D+00  9.30D-01  8.27D-01  8.58D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.34D+00
 E= -2747.58502873213     Delta-E=       -0.000000014755 Rises=F Damp=F
 DIIS: error= 7.19D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58502873213     IErMin=12 ErrMin= 7.19D-07
 ErrMax= 7.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 6.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.745D-05 0.196D-02-0.929D-02-0.117D-01-0.564D-02 0.712D-01
 Coeff-Com:  0.979D-01-0.370D-01-0.226D+00 0.408D-01 0.423D+00 0.654D+00
 Coeff:     -0.745D-05 0.196D-02-0.929D-02-0.117D-01-0.564D-02 0.712D-01
 Coeff:      0.979D-01-0.370D-01-0.226D+00 0.408D-01 0.423D+00 0.654D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.93D-07 MaxDP=1.21D-04 DE=-1.48D-08 OVMax= 3.43D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.51D-07    CP:  9.98D-01  1.08D+00  9.30D-01  8.29D-01  8.56D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.41D+00  1.06D+00
 E= -2747.58502873284     Delta-E=       -0.000000000718 Rises=F Damp=F
 DIIS: error= 6.42D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58502873284     IErMin=13 ErrMin= 6.42D-07
 ErrMax= 6.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-05-0.723D-05 0.475D-03 0.483D-03-0.410D-02-0.131D-01
 Coeff-Com: -0.741D-03 0.279D-01 0.134D-01-0.450D-01-0.828D-01 0.155D+00
 Coeff-Com:  0.948D+00
 Coeff:     -0.292D-05-0.723D-05 0.475D-03 0.483D-03-0.410D-02-0.131D-01
 Coeff:     -0.741D-03 0.279D-01 0.134D-01-0.450D-01-0.828D-01 0.155D+00
 Coeff:      0.948D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.07D-07 MaxDP=3.44D-05 DE=-7.18D-10 OVMax= 1.54D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.98D-01  1.08D+00  9.30D-01  8.29D-01  8.54D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.41D+00  1.18D+00  1.38D+00
 E= -2747.58502873332     Delta-E=       -0.000000000473 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58502873332     IErMin=14 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.239D-05-0.734D-03 0.352D-02 0.447D-02 0.132D-02-0.276D-01
 Coeff-Com: -0.382D-01 0.203D-01 0.838D-01-0.213D-01-0.168D+00-0.214D+00
 Coeff-Com:  0.150D+00 0.121D+01
 Coeff:      0.239D-05-0.734D-03 0.352D-02 0.447D-02 0.132D-02-0.276D-01
 Coeff:     -0.382D-01 0.203D-01 0.838D-01-0.213D-01-0.168D+00-0.214D+00
 Coeff:      0.150D+00 0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=2.04D-05 DE=-4.73D-10 OVMax= 2.13D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.70D-08    CP:  9.98D-01  1.08D+00  9.30D-01  8.30D-01  8.52D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.41D+00  1.25D+00  1.83D+00  2.11D+00
 E= -2747.58502873392     Delta-E=       -0.000000000599 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58502873392     IErMin=15 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-05-0.358D-03 0.127D-02 0.175D-02 0.490D-02-0.111D-02
 Coeff-Com: -0.172D-01-0.177D-01 0.273D-01 0.339D-01-0.140D-02-0.263D+00
 Coeff-Com: -0.863D+00 0.637D+00 0.146D+01
 Coeff:      0.411D-05-0.358D-03 0.127D-02 0.175D-02 0.490D-02-0.111D-02
 Coeff:     -0.172D-01-0.177D-01 0.273D-01 0.339D-01-0.140D-02-0.263D+00
 Coeff:     -0.863D+00 0.637D+00 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.44D-07 MaxDP=4.35D-05 DE=-5.99D-10 OVMax= 3.65D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  9.98D-01  1.08D+00  9.31D-01  8.30D-01  8.49D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.41D+00  1.33D+00  2.52D+00  3.00D+00  2.47D+00
 E= -2747.58502873456     Delta-E=       -0.000000000640 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58502873456     IErMin=16 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 1.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.583D-03-0.289D-02-0.364D-02 0.506D-03 0.237D-01
 Coeff-Com:  0.322D-01-0.252D-01-0.678D-01 0.280D-01 0.153D+00 0.117D+00
 Coeff-Com: -0.382D+00-0.913D+00 0.366D+00 0.167D+01
 Coeff:     -0.116D-05 0.583D-03-0.289D-02-0.364D-02 0.506D-03 0.237D-01
 Coeff:      0.322D-01-0.252D-01-0.678D-01 0.280D-01 0.153D+00 0.117D+00
 Coeff:     -0.382D+00-0.913D+00 0.366D+00 0.167D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.71D-07 MaxDP=4.57D-05 DE=-6.40D-10 OVMax= 4.59D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  9.98D-01  1.08D+00  9.31D-01  8.29D-01  8.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.39D+00  1.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58502873507     Delta-E=       -0.000000000509 Rises=F Damp=F
 DIIS: error= 8.96D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58502873507     IErMin=17 ErrMin= 8.96D-08
 ErrMax= 8.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 6.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.139D-05 0.243D-03-0.107D-02-0.140D-02-0.103D-02 0.571D-02
 Coeff-Com:  0.136D-01-0.232D-02-0.241D-01-0.203D-02 0.395D-01 0.978D-01
 Coeff-Com:  0.135D+00-0.388D+00-0.312D+00 0.415D+00 0.103D+01
 Coeff:     -0.139D-05 0.243D-03-0.107D-02-0.140D-02-0.103D-02 0.571D-02
 Coeff:      0.136D-01-0.232D-02-0.241D-01-0.203D-02 0.395D-01 0.978D-01
 Coeff:      0.135D+00-0.388D+00-0.312D+00 0.415D+00 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=1.85D-05 DE=-5.09D-10 OVMax= 1.47D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.35D-07    CP:  9.98D-01  1.08D+00  9.31D-01  8.29D-01  8.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.38D+00  1.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00
 E= -2747.58502873508     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 2.70D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58502873508     IErMin=18 ErrMin= 2.70D-08
 ErrMax= 2.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-12 BMatP= 1.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-06-0.144D-03 0.733D-03 0.898D-03-0.125D-03-0.677D-02
 Coeff-Com: -0.701D-02 0.627D-02 0.177D-01-0.885D-02-0.405D-01-0.258D-01
 Coeff-Com:  0.130D+00 0.240D+00-0.149D+00-0.470D+00 0.120D+00 0.119D+01
 Coeff:      0.164D-06-0.144D-03 0.733D-03 0.898D-03-0.125D-03-0.677D-02
 Coeff:     -0.701D-02 0.627D-02 0.177D-01-0.885D-02-0.405D-01-0.258D-01
 Coeff:      0.130D+00 0.240D+00-0.149D+00-0.470D+00 0.120D+00 0.119D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.50D-08 MaxDP=1.33D-05 DE=-1.00D-11 OVMax= 5.16D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  9.98D-01  1.08D+00  9.31D-01  8.29D-01  8.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.37D+00  1.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00  1.38D+00
 E= -2747.58502873508     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 6.77D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58502873508     IErMin=19 ErrMin= 6.77D-09
 ErrMax= 6.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-13 BMatP= 2.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-06-0.448D-04 0.213D-03 0.267D-03 0.107D-03-0.163D-02
 Coeff-Com: -0.218D-02 0.990D-03 0.499D-02-0.119D-02-0.968D-02-0.133D-01
 Coeff-Com:  0.745D-02 0.726D-01 0.540D-02-0.109D+00-0.751D-01 0.172D+00
 Coeff-Com:  0.949D+00
 Coeff:      0.157D-06-0.448D-04 0.213D-03 0.267D-03 0.107D-03-0.163D-02
 Coeff:     -0.218D-02 0.990D-03 0.499D-02-0.119D-02-0.968D-02-0.133D-01
 Coeff:      0.745D-02 0.726D-01 0.540D-02-0.109D+00-0.751D-01 0.172D+00
 Coeff:      0.949D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.83D-06 DE=-7.28D-12 OVMax= 6.16D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.12D-09    CP:  9.98D-01  1.08D+00  9.31D-01  8.29D-01  8.46D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.37D+00  1.41D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.82D+00  1.45D+00  1.08D+00
 E= -2747.58502873516     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 3.96D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58502873516     IErMin=20 ErrMin= 3.96D-09
 ErrMax= 3.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-14 BMatP= 2.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-07 0.135D-04-0.723D-04-0.864D-04 0.524D-04 0.750D-03
 Coeff-Com:  0.681D-03-0.859D-03-0.179D-02 0.124D-02 0.460D-02 0.928D-03
 Coeff-Com: -0.211D-01-0.237D-01 0.283D-01 0.549D-01-0.416D-01-0.170D+00
 Coeff-Com:  0.272D+00 0.896D+00
 Coeff:      0.120D-07 0.135D-04-0.723D-04-0.864D-04 0.524D-04 0.750D-03
 Coeff:      0.681D-03-0.859D-03-0.179D-02 0.124D-02 0.460D-02 0.928D-03
 Coeff:     -0.211D-01-0.237D-01 0.283D-01 0.549D-01-0.416D-01-0.170D+00
 Coeff:      0.272D+00 0.896D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.58D-09 MaxDP=4.71D-07 DE=-7.73D-11 OVMax= 1.26D-07

 Error on total polarization charges =  0.01456
 SCF Done:  E(UBHandHLYP) =  -2747.58502874     A.U. after   20 cycles
            NFock= 20  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739143024939D+03 PE=-9.648681976288D+03 EE= 2.591199667243D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 02:36:20 2021, MaxMem=  4294967296 cpu:      2938.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15297002D+03


 **** Warning!!: The largest beta MO coefficient is  0.15267290D+03

 Leave Link  801 at Thu Jul 22 02:36:20 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 02:36:22 2021, MaxMem=  4294967296 cpu:        23.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 02:36:22 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 02:40:53 2021, MaxMem=  4294967296 cpu:      4287.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.22D+00 5.12D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.97D-03 6.46D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-05 7.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.67D-07 3.89D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-09 4.81D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 4.11D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.32D-13 2.49D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.63D-15 4.47D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.13D-15 5.96D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 8.69D-16 2.34D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 02:59:07 2021, MaxMem=  4294967296 cpu:     17491.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Jul 22 02:59:17 2021, MaxMem=  4294967296 cpu:       149.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 02:59:17 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 03:02:54 2021, MaxMem=  4294967296 cpu:      3468.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.83535194D-01-6.40206591D+00-2.80255886D+00
 Polarizability= 1.72062009D+02-3.19602799D+00 1.53440969D+02
                 4.04313764D+00 2.23891919D+00 1.39988342D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000123787   -0.000026931    0.000109709
      2        6          -0.000206750   -0.000074673    0.000141185
      3        1           0.000383243    0.000094856    0.000420598
      4        1           0.000013578    0.000042142   -0.000042810
      5        1           0.000663004    0.000049344   -0.000436840
      6        7           0.000236576    0.000539455   -0.000428750
      7        1           0.000028899    0.000064983    0.000111493
      8        1          -0.000020022   -0.000065795   -0.000003595
      9        6           0.000235313   -0.000183825   -0.000208365
     10        1          -0.000122150   -0.000219261    0.000122648
     11        8          -0.000008735    0.000129228   -0.000096456
     12        1          -0.000623542   -0.000160700    0.000184956
     13        8           0.000010339   -0.000042087    0.000096082
     14        1          -0.000074857   -0.000016734    0.000014398
     15        6          -0.000017298    0.000091701    0.000041593
     16        7          -0.000667832    0.000088633    0.000001243
     17        1          -0.000026072    0.000034623    0.000002985
     18        1          -0.000041007   -0.000027478    0.000111149
     19        8          -0.000059391    0.000060861    0.000038924
     20        6          -0.000028085   -0.000079056    0.000029935
     21        1           0.000014042    0.000035445    0.000038828
     22        6           0.000080238   -0.000028383   -0.000004836
     23        1           0.000216444   -0.000145359   -0.000282830
     24        8          -0.000051625    0.000034033    0.000020618
     25        1           0.000092393    0.000015234    0.000037004
     26        1          -0.000077036    0.000039839    0.000064223
     27       29           0.000151022   -0.000225375   -0.000030065
     28       17           0.000023097   -0.000024720   -0.000053026
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000667832 RMS     0.000191543
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 03:02:54 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001369669 RMS     0.000297353
 Search for a local minimum.
 Step number  22 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29735D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.85D-04 DEPred=-1.16D-04 R=-1.60D+00
 Trust test=-1.60D+00 RLast= 4.58D-01 DXMaxT set to 5.30D-02
 ITU= -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1  0
 ITU= -1  0
     Eigenvalues ---   -0.00072   0.00120   0.00230   0.00256   0.00285
     Eigenvalues ---    0.00331   0.00461   0.01222   0.01255   0.01265
     Eigenvalues ---    0.01517   0.02032   0.02158   0.02566   0.03369
     Eigenvalues ---    0.03623   0.03831   0.04328   0.04460   0.04510
     Eigenvalues ---    0.04574   0.04750   0.04822   0.04859   0.04921
     Eigenvalues ---    0.04927   0.05327   0.05602   0.05661   0.05910
     Eigenvalues ---    0.06177   0.06912   0.07331   0.08042   0.09201
     Eigenvalues ---    0.09463   0.11746   0.12682   0.13217   0.13365
     Eigenvalues ---    0.13654   0.14291   0.15352   0.16371   0.16919
     Eigenvalues ---    0.16985   0.17321   0.17724   0.19966   0.20881
     Eigenvalues ---    0.24323   0.24708   0.25634   0.29296   0.30204
     Eigenvalues ---    0.30925   0.33814   0.34015   0.36099   0.36223
     Eigenvalues ---    0.36239   0.36289   0.36418   0.36474   0.36596
     Eigenvalues ---    0.36963   0.37077   0.47414   0.47526   0.47607
     Eigenvalues ---    0.47938   0.49907   0.51515   0.55693   0.56170
     Eigenvalues ---    0.83093   0.85457   0.93189
 Eigenvalue     1 is  -7.17D-04 should be greater than     0.000000 Eigenvector:
                          D11       D10       D17       D16       D14
   1                    0.28635   0.28402   0.27824   0.27591   0.25870
                          D12       D13       D18       D30       D28
   1                    0.25701   0.25637   0.24890  -0.23431  -0.23128
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-7.49497642D-04 EMin=-7.17272390D-04
 I=     1 Eig=   -7.17D-04 Dot1= -2.01D-05
 I=     1 Stepn= -1.33D-01 RXN=   1.33D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.01D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  1.33D-01 in eigenvector direction(s).  Step.Grad=  1.08D-06.
 Quintic linear search produced a step of -0.72223.
 Iteration  1 RMS(Cart)=  0.03046006 RMS(Int)=  0.00063555
 Iteration  2 RMS(Cart)=  0.00071838 RMS(Int)=  0.00000662
 Iteration  3 RMS(Cart)=  0.00000052 RMS(Int)=  0.00000660
 ITry= 1 IFail=0 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88991  -0.00008   0.00000  -0.00004  -0.00004   2.88987
    R2        2.05103   0.00022  -0.00009  -0.00005  -0.00014   2.05089
    R3        2.04994  -0.00003  -0.00019  -0.00005  -0.00024   2.04970
    R4        2.05022  -0.00034  -0.00096  -0.00003  -0.00099   2.04923
    R5        2.78810  -0.00048  -0.00129   0.00052  -0.00077   2.78732
    R6        2.86979  -0.00004   0.00068   0.00034   0.00102   2.87080
    R7        2.05215   0.00025   0.00110   0.00007   0.00117   2.05332
    R8        1.90893  -0.00001   0.00053  -0.00019   0.00034   1.90928
    R9        1.90829  -0.00006   0.00030   0.00003   0.00032   1.90862
   R10        3.88378  -0.00035   0.00250   0.00039   0.00289   3.88668
   R11        2.48206   0.00041   0.00039   0.00021   0.00060   2.48266
   R12        2.28661  -0.00002   0.00000  -0.00007  -0.00006   2.28655
   R13        1.81190   0.00061   0.00090  -0.00008   0.00082   1.81271
   R14        2.05148   0.00004   0.00000   0.00004   0.00004   2.05152
   R15        2.04968   0.00002  -0.00007   0.00001  -0.00006   2.04961
   R16        2.88829  -0.00002  -0.00073  -0.00008  -0.00081   2.88748
   R17        2.04873   0.00000   0.00007   0.00000   0.00006   2.04879
   R18        1.90792   0.00010   0.00023  -0.00001   0.00022   1.90814
   R19        2.77808  -0.00023   0.00023  -0.00011   0.00012   2.77820
   R20        1.91002  -0.00006  -0.00079  -0.00006  -0.00086   1.90916
   R21        3.93949  -0.00041  -0.00416  -0.00119  -0.00536   3.93414
   R22        2.30394   0.00019   0.00006   0.00001   0.00007   2.30401
   R23        3.80938  -0.00005  -0.00026   0.00072   0.00046   3.80984
   R24        2.85700   0.00004  -0.00022   0.00005  -0.00016   2.85684
   R25        2.05238   0.00002   0.00054  -0.00003   0.00051   2.05289
   R26        2.46100  -0.00016  -0.00027   0.00003  -0.00023   2.46077
   R27        1.81498   0.00000   0.00006   0.00002   0.00008   1.81506
   R28        4.31704   0.00001   0.00008  -0.00063  -0.00054   4.31650
    A1        1.94536  -0.00009   0.00187   0.00019   0.00206   1.94742
    A2        1.90438   0.00008  -0.00010  -0.00042  -0.00052   1.90386
    A3        1.94164  -0.00004   0.00129   0.00042   0.00171   1.94335
    A4        1.90406  -0.00017  -0.00204   0.00048  -0.00155   1.90251
    A5        1.89418   0.00000  -0.00656  -0.00016  -0.00672   1.88746
    A6        1.87249   0.00022   0.00560  -0.00054   0.00507   1.87756
    A7        1.95350  -0.00117  -0.00386   0.00060  -0.00324   1.95025
    A8        1.92670   0.00008   0.00037   0.00197   0.00236   1.92906
    A9        1.89675   0.00059   0.00086  -0.00046   0.00040   1.89715
   A10        1.90686   0.00073  -0.00324   0.00108  -0.00215   1.90470
   A11        1.90173   0.00025   0.00244  -0.00133   0.00110   1.90283
   A12        1.87653  -0.00047   0.00378  -0.00204   0.00174   1.87827
   A13        1.91453   0.00009   0.00006  -0.00069  -0.00061   1.91392
   A14        1.91646  -0.00024   0.00111   0.00072   0.00186   1.91832
   A15        2.02304   0.00041   0.00102   0.00046   0.00150   2.02454
   A16        1.85111  -0.00001  -0.00220   0.00024  -0.00199   1.84912
   A17        1.78882   0.00012  -0.01092   0.00296  -0.00797   1.78085
   A18        1.95792  -0.00036   0.00949  -0.00353   0.00596   1.96389
   A19        2.05630  -0.00061   0.00027  -0.00030  -0.00003   2.05627
   A20        2.14798   0.00020  -0.00203   0.00080  -0.00122   2.14676
   A21        2.07869   0.00041   0.00171  -0.00045   0.00126   2.07996
   A22        1.98696   0.00014   0.00159   0.00028   0.00188   1.98884
   A23        1.90257   0.00003   0.00073   0.00003   0.00076   1.90333
   A24        1.93709  -0.00008  -0.00015  -0.00011  -0.00026   1.93683
   A25        1.89596   0.00003   0.00047   0.00009   0.00056   1.89652
   A26        1.90476  -0.00004  -0.00027  -0.00010  -0.00037   1.90439
   A27        1.88317  -0.00001   0.00014   0.00000   0.00014   1.88331
   A28        1.93919   0.00007  -0.00089   0.00010  -0.00079   1.93840
   A29        1.91786  -0.00008   0.00036   0.00023   0.00059   1.91844
   A30        1.84807   0.00011   0.00124   0.00041   0.00165   1.84972
   A31        1.96049  -0.00003   0.00448  -0.00091   0.00357   1.96406
   A32        1.92016  -0.00005  -0.00334   0.00009  -0.00325   1.91691
   A33        1.93593   0.00007   0.00021   0.00059   0.00081   1.93674
   A34        1.87879  -0.00001  -0.00318  -0.00042  -0.00360   1.87519
   A35        2.03237  -0.00024  -0.00036  -0.00019  -0.00054   2.03183
   A36        1.94198  -0.00019   0.00011  -0.00005   0.00006   1.94204
   A37        1.91695   0.00020   0.00159   0.00038   0.00196   1.91891
   A38        1.91067  -0.00002  -0.00026   0.00014  -0.00012   1.91055
   A39        1.86809  -0.00003  -0.00112  -0.00011  -0.00123   1.86686
   A40        1.92838   0.00009  -0.00038  -0.00018  -0.00056   1.92782
   A41        1.89690  -0.00004   0.00008  -0.00018  -0.00011   1.89679
   A42        2.11723   0.00006  -0.00035   0.00003  -0.00031   2.11692
   A43        2.07468   0.00015   0.00026   0.00002   0.00027   2.07495
   A44        2.09073  -0.00021   0.00015  -0.00004   0.00011   2.09084
   A45        1.98736  -0.00020  -0.00038   0.00009  -0.00029   1.98707
   A46        1.71271  -0.00137   0.00234  -0.00287  -0.00053   1.71218
   A47        1.61178   0.00091  -0.00254   0.00065  -0.00188   1.60990
   A48        1.39127   0.00012  -0.00080  -0.00004  -0.00082   1.39044
   A49        2.64694   0.00030   0.00858   0.00459   0.01317   2.66010
   A50        1.63222   0.00005  -0.00480   0.00050  -0.00428   1.62794
   A51        3.10398  -0.00125   0.00154  -0.00290  -0.00135   3.10262
   A52        3.29486  -0.00030  -0.01092  -0.00207  -0.01300   3.28186
    D1        1.13763  -0.00023  -0.07018  -0.00133  -0.07151   1.06612
    D2       -0.99046  -0.00042  -0.06368  -0.00451  -0.06819  -1.05865
    D3       -3.04446  -0.00026  -0.06900  -0.00291  -0.07191  -3.11636
    D4       -0.96631  -0.00002  -0.06876  -0.00177  -0.07054  -1.03684
    D5       -3.09440  -0.00021  -0.06225  -0.00496  -0.06721   3.12158
    D6        1.13479  -0.00005  -0.06758  -0.00335  -0.07093   1.06386
    D7       -3.02883  -0.00032  -0.07638  -0.00110  -0.07748  -3.10632
    D8        1.12626  -0.00051  -0.06987  -0.00429  -0.07416   1.05210
    D9       -0.92773  -0.00034  -0.07520  -0.00268  -0.07788  -1.00561
   D10        2.26299   0.00011   0.06899  -0.03766   0.03133   2.29432
   D11        0.23524   0.00021   0.07098  -0.03796   0.03302   0.26825
   D12       -2.00567   0.00058   0.05575  -0.03407   0.02168  -1.98399
   D13       -1.88077  -0.00005   0.06465  -0.03399   0.03066  -1.85011
   D14        2.37466   0.00004   0.06664  -0.03430   0.03234   2.40700
   D15        0.13376   0.00042   0.05141  -0.03041   0.02100   0.15476
   D16        0.16479  -0.00006   0.06874  -0.03658   0.03216   0.19695
   D17       -1.86296   0.00004   0.07073  -0.03689   0.03384  -1.82912
   D18        2.17932   0.00041   0.05550  -0.03300   0.02250   2.20182
   D19       -1.17492  -0.00061  -0.04248   0.01533  -0.02714  -1.20207
   D20        1.94461  -0.00053  -0.04473   0.01786  -0.02688   1.91773
   D21        2.95289   0.00030  -0.03571   0.01253  -0.02318   2.92971
   D22       -0.21077   0.00039  -0.03797   0.01506  -0.02291  -0.23368
   D23        0.89148  -0.00013  -0.03897   0.01468  -0.02430   0.86718
   D24       -2.27218  -0.00004  -0.04123   0.01720  -0.02403  -2.29621
   D25        1.70777  -0.00043  -0.04363   0.02512  -0.01852   1.68925
   D26       -1.89467  -0.00026  -0.03450   0.02925  -0.00526  -1.89993
   D27       -2.49094  -0.00002  -0.05043   0.02654  -0.02390  -2.51484
   D28        0.18981   0.00015  -0.04129   0.03066  -0.01064   0.17916
   D29       -0.51263  -0.00013  -0.05501   0.02694  -0.02805  -0.54067
   D30        2.16812   0.00005  -0.04588   0.03107  -0.01479   2.15333
   D31       -0.06568  -0.00018  -0.01462   0.00333  -0.01129  -0.07697
   D32        3.09707  -0.00026  -0.01241   0.00089  -0.01152   3.08556
   D33        0.97528  -0.00002   0.00386  -0.00018   0.00368   0.97895
   D34       -1.08997   0.00001   0.00418  -0.00026   0.00392  -1.08605
   D35        3.11177  -0.00005   0.00327  -0.00034   0.00293   3.11470
   D36       -1.12184   0.00002   0.00322  -0.00008   0.00314  -1.11871
   D37        3.09610   0.00005   0.00353  -0.00016   0.00338   3.09947
   D38        1.01465  -0.00001   0.00263  -0.00025   0.00239   1.01704
   D39        3.08690   0.00002   0.00375  -0.00007   0.00368   3.09058
   D40        1.02166   0.00004   0.00406  -0.00015   0.00392   1.02557
   D41       -1.05979  -0.00002   0.00316  -0.00024   0.00293  -1.05686
   D42        0.47527  -0.00012   0.00993  -0.00156   0.00837   0.48364
   D43        2.56969   0.00000   0.01122  -0.00120   0.01002   2.57972
   D44       -1.65097  -0.00001   0.01045  -0.00159   0.00887  -1.64210
   D45        2.50342  -0.00006   0.00970  -0.00088   0.00882   2.51224
   D46       -1.68534   0.00005   0.01099  -0.00052   0.01047  -1.67487
   D47        0.37718   0.00004   0.01022  -0.00090   0.00931   0.38649
   D48       -1.70297  -0.00006   0.00377  -0.00098   0.00279  -1.70019
   D49        0.39145   0.00005   0.00506  -0.00062   0.00444   0.39589
   D50        2.45397   0.00004   0.00429  -0.00100   0.00328   2.45726
   D51        0.83408  -0.00033  -0.02348  -0.00171  -0.02519   0.80889
   D52       -2.46078  -0.00002  -0.01256   0.00036  -0.01219  -2.47297
   D53       -1.09650   0.00014  -0.02994  -0.00126  -0.03119  -1.12769
   D54        2.98802  -0.00040  -0.01956  -0.00164  -0.02120   2.96682
   D55       -0.30684  -0.00010  -0.00864   0.00043  -0.00820  -0.31504
   D56        1.05744   0.00006  -0.02602  -0.00118  -0.02720   1.03024
   D57       -1.19363  -0.00043  -0.02551  -0.00145  -0.02696  -1.22059
   D58        1.79470  -0.00013  -0.01459   0.00062  -0.01396   1.78074
   D59       -3.12421   0.00003  -0.03197  -0.00099  -0.03296   3.12601
   D60        0.05611  -0.00010  -0.01284  -0.00023  -0.01307   0.04304
   D61       -3.12094  -0.00006  -0.01079   0.00002  -0.01077  -3.13171
   D62        0.14531   0.00009   0.01186  -0.00017   0.01169   0.15700
   D63       -2.51206  -0.00019   0.00139  -0.00480  -0.00340  -2.51546
   D64        1.79966  -0.00009   0.00559   0.00082   0.00640   1.80606
   D65       -1.30615  -0.00014   0.00351   0.00057   0.00408  -1.30207
   D66       -0.31072   0.00004   0.00523   0.00072   0.00595  -0.30477
   D67        2.86665  -0.00001   0.00315   0.00048   0.00363   2.87028
   D68       -2.39365  -0.00002   0.00626   0.00110   0.00736  -2.38629
   D69        0.78372  -0.00008   0.00418   0.00085   0.00504   0.78876
   D70        3.09566  -0.00005   0.00169  -0.00012   0.00157   3.09724
   D71       -0.08084   0.00000   0.00370   0.00012   0.00383  -0.07701
         Item               Value     Threshold  Converged?
 Maximum Force            0.001370     0.000450     NO 
 RMS     Force            0.000297     0.000300     YES
 Maximum Displacement     0.142927     0.001800     NO 
 RMS     Displacement     0.030496     0.001200     NO 
 Predicted change in Energy=-1.910639D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 03:02:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.083998    1.970346    0.823997
      2          6           0       -2.751438    0.506073    0.534296
      3          1           0       -2.251613    2.623862    0.583387
      4          1           0       -3.324830    2.077849    1.876098
      5          1           0       -3.946798    2.299135    0.255307
      6          7           0       -1.608374    0.035831    1.339199
      7          1           0       -1.839648   -0.845576    1.775583
      8          1           0       -1.431150    0.681705    2.095195
      9          6           0       -2.435834    0.312928   -0.939117
     10          1           0       -3.621904   -0.101374    0.766537
     11          8           0       -3.420074    0.444693   -1.799290
     12          1           0       -4.276356    0.589898   -1.392042
     13          8           0       -1.323851    0.067612   -1.348246
     14          1           0        3.147419    0.096258    1.807768
     15          6           0        3.446986    0.985695    1.262119
     16          7           0        1.108074    1.363610    0.546123
     17          1           0        3.429320    1.836405    1.934693
     18          1           0        1.082405    1.690386    1.501183
     19          8           0        1.666405   -0.727338   -0.940197
     20          6           0        2.501902    1.253501    0.091717
     21          1           0        4.466501    0.854348    0.917488
     22          6           0        2.556672    0.104107   -0.888767
     23          1           0        0.623721    2.062088    0.000046
     24          8           0        3.588176   -0.029492   -1.672238
     25          1           0        2.807378    2.161932   -0.419728
     26          1           0        4.226098    0.684879   -1.599685
     27         29           0        0.097141   -0.438503    0.292105
     28         17           0       -0.183539   -2.673345    0.671904
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529255   0.000000
     3  H    1.085283   2.176526   0.000000
     4  H    1.084653   2.144688   1.766642   0.000000
     5  H    1.084405   2.172968   1.756911   1.750078   0.000000
     6  N    2.487016   1.474989   2.771807   2.721087   3.430101
     7  H    3.222319   2.049173   3.691618   3.280591   4.079280
     8  H    2.451213   2.051929   2.594359   2.362889   3.511375
     9  C    2.505140   1.519164   2.773513   3.439578   2.766709
    10  H    2.141184   1.086572   3.055839   2.463410   2.475753
    11  O    3.053228   2.428264   3.433836   4.023026   2.817403
    12  H    2.870224   2.458288   3.484095   3.714854   2.396635
    13  O    3.381886   2.402960   3.335621   4.294340   3.798806
    14  H    6.581077   6.048652   6.085839   6.769149   7.588855
    15  C    6.619308   6.259411   5.968107   6.886745   7.576730
    16  N    4.244856   3.953649   3.588470   4.682905   5.148933
    17  H    6.608698   6.475544   5.892293   6.758718   7.579022
    18  H    4.230351   4.127447   3.581815   4.440090   5.216863
    19  O    5.740750   4.817963   5.376125   6.380675   6.488206
    20  C    5.679117   5.324669   4.971472   6.149338   6.534971
    21  H    7.633101   7.236489   6.955276   7.944855   8.562096
    22  C    6.183330   5.510238   5.624590   6.792069   6.958605
    23  H    3.799275   3.754771   2.987210   4.371599   4.583775
    24  O    7.399219   6.733968   6.799358   8.051162   8.118729
    25  H    6.024273   5.878135   5.178128   6.548424   6.789212
    26  H    7.807955   7.298757   7.105364   8.428400   8.534814
    27  Cu   4.025557   3.010861   3.870345   4.533315   4.883591
    28  Cl   5.477194   4.089222   5.687281   5.821651   6.249898
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010345   0.000000
     8  H    1.009996   1.612950   0.000000
     9  C    2.439713   3.011174   3.217521   0.000000
    10  H    2.097873   2.179094   2.679169   2.118411   0.000000
    11  O    3.646853   4.116097   4.379384   1.313768   2.631044
    12  H    3.858082   4.246408   4.501605   1.915561   2.359159
    13  O    2.702651   3.295188   3.499416   1.209989   3.127605
    14  H    4.779202   5.075325   4.624788   6.226158   6.851785
    15  C    5.144399   5.618336   4.958088   6.317090   7.169137
    16  N    3.125868   3.883444   3.051602   3.983611   4.956556
    17  H    5.382847   5.914420   4.998326   6.706698   7.405359
    18  H    3.162923   3.878762   2.772769   4.497828   5.087301
    19  O    4.062296   4.436423   4.560028   4.232082   5.592047
    20  C    4.464672   5.107894   4.450817   5.131134   6.308096
    21  H    6.144259   6.587381   6.016568   7.168148   8.146072
    22  C    4.723992   5.227647   5.014018   4.997125   6.399770
    23  H    3.298681   4.204192   3.243086   3.647255   4.826325
    24  O    6.006426   6.481878   6.316090   6.078109   7.611705
    25  H    5.207015   5.954776   5.145973   5.583893   6.918486
    26  H    6.565010   7.108305   6.756967   6.704926   8.234582
    27  Cu   2.056740   2.473372   2.615660   2.914879   3.764312
    28  Cl   3.132901   2.702137   3.852097   4.072597   4.294921
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959246   0.000000
    13  O    2.177104   2.998664   0.000000
    14  H    7.500949   8.099068   5.472979   0.000000
    15  C    7.537998   8.176260   5.515230   1.085620   0.000000
    16  N    5.181649   5.774703   3.344025   2.712353   2.475072
    17  H    7.924247   8.485186   6.041436   1.767397   1.084608
    18  H    5.719894   6.188549   4.067273   2.626695   2.478908
    19  O    5.289988   6.103743   3.120910   3.228470   3.309855
    20  C    6.268961   6.970415   4.256314   2.168118   1.527987
    21  H    8.351453   9.046624   6.267430   1.762747   1.084175
    22  C    6.055290   6.868737   3.907801   2.760497   2.489211
    23  H    4.712309   5.302453   3.096589   3.674425   3.274489
    24  O    7.025422   7.893859   4.923658   3.510060   3.108214
    25  H    6.605548   7.320927   4.723916   3.056858   2.149708
    26  H    7.652547   8.505519   5.589827   3.622258   2.981179
    27  Cu   4.186259   4.798066   2.228479   3.447811   3.767058
    28  Cl   5.128754   5.626702   3.590844   4.478411   5.188221
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745878   0.000000
    18  H    1.009743   2.391080   0.000000
    19  O    2.625442   4.236229   3.485223   0.000000
    20  C    1.470159   2.143931   2.047544   2.384664   0.000000
    21  H    3.417059   1.753536   3.534370   3.713927   2.168149
    22  C    2.396601   3.425537   3.225153   1.219229   1.511773
    23  H    1.010282   3.415432   1.613061   3.122842   2.046895
    24  O    3.607322   4.064082   4.394027   2.171652   2.436719
    25  H    2.111356   2.456843   2.624460   3.149696   1.086342
    26  H    3.845419   3.801670   4.528712   2.996882   2.481335
    27  Cu   2.081855   4.356228   2.639088   2.016081   2.947186
    28  Cl   4.240411   5.914831   4.618708   3.131790   4.792528
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.733654   0.000000
    23  H    4.131258   2.891363   0.000000
    24  O    2.873901   1.302181   3.994901   0.000000
    25  H    2.500123   2.125440   2.225879   2.642114   0.000000
    26  H    2.534299   1.905172   4.175279   0.960486   2.363630
    27  Cu   4.599334   2.781758   2.572070   4.026569   3.822873
    28  Cl   5.841900   4.202224   4.850504   5.168248   5.789400
                   26         27         28
    26  H    0.000000
    27  Cu   4.678583   0.000000
    28  Cl   5.990215   2.284195   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.95D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.165249   -1.853603   -0.837943
      2          6           0       -2.779670   -0.413549   -0.497069
      3          1           0       -2.352289   -2.543261   -0.634700
      4          1           0       -3.423439   -1.912071   -1.889794
      5          1           0       -4.031072   -2.175412   -0.269854
      6          7           0       -1.632112    0.049402   -1.299801
      7          1           0       -1.839251    0.954299   -1.698613
      8          1           0       -1.486780   -0.572127   -2.082534
      9          6           0       -2.438306   -0.288410    0.977946
     10          1           0       -3.632131    0.231039   -0.693167
     11          8           0       -3.414992   -0.420751    1.846599
     12          1           0       -4.280987   -0.521498    1.446530
     13          8           0       -1.313374   -0.096248    1.380034
     14          1           0        3.112333   -0.150677   -1.839228
     15          6           0        3.388890   -1.070109   -1.332542
     16          7           0        1.048212   -1.397683   -0.597762
     17          1           0        3.333650   -1.892977   -2.036965
     18          1           0        0.998926   -1.686056   -1.564195
     19          8           0        1.696358    0.614213    0.959518
     20          6           0        2.450839   -1.351672   -0.159713
     21          1           0        4.416718   -0.986188   -0.997933
     22          6           0        2.557303   -0.243711    0.863295
     23          1           0        0.547815   -2.100388   -0.071951
     24          8           0        3.602980   -0.174998    1.636285
     25          1           0        2.732210   -2.288940    0.311984
     26          1           0        4.215418   -0.906801    1.527111
     27         29           0        0.102111    0.425773   -0.260092
     28         17           0       -0.107980    2.681776   -0.549671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7431180      0.3373075      0.3068015
 Leave Link  202 at Thu Jul 22 03:02:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1570.9003984865 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.10D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.84%
 GePol: Cavity surface area                          =    296.338 Ang**2
 GePol: Cavity volume                                =    305.848 Ang**3
 Leave Link  301 at Thu Jul 22 03:02:55 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.41D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.64D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 03:02:55 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 03:02:55 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000759   -0.001119    0.000018 Ang=  -0.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999880    0.015505   -0.000016   -0.000680 Ang=   1.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.78D-01
 Max alpha theta=  1.785 degrees.
 Max  beta theta=  1.788 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 03:02:59 2021, MaxMem=  4294967296 cpu:        41.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   2188.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.40D-15 for   1568    750.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.44D-15 for   2188.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.05D-12 for   1914   1874.
 E= -2747.58442153930    
 DIIS: error= 1.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58442153930     IErMin= 1 ErrMin= 1.39D-03
 ErrMax= 1.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-03 BMatP= 4.65D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.901 Goal=   None    Shift=    0.000
 Gap=   233.200 Goal=   None    Shift=    0.000
 GapD=  108.901 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=6.95D-04 MaxDP=6.16D-02              OVMax= 6.24D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.77D-04    CP:  1.00D+00
 E= -2747.58521025714     Delta-E=       -0.000788717839 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58521025714     IErMin= 2 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-05 BMatP= 4.65D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
 Coeff-Com: -0.510D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.509D-01 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=1.44D-02 DE=-7.89D-04 OVMax= 1.30D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  1.00D+00  1.04D+00
 E= -2747.58523765625     Delta-E=       -0.000027399106 Rises=F Damp=F
 DIIS: error= 4.36D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58523765625     IErMin= 3 ErrMin= 4.36D-05
 ErrMax= 4.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 5.70D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-01 0.245D+00 0.775D+00
 Coeff:     -0.197D-01 0.245D+00 0.775D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=3.20D-03 DE=-2.74D-05 OVMax= 6.49D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.93D-05    CP:  1.00D+00  1.05D+00  9.69D-01
 E= -2747.58523951770     Delta-E=       -0.000001861454 Rises=F Damp=F
 DIIS: error= 3.83D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58523951770     IErMin= 4 ErrMin= 3.83D-05
 ErrMax= 3.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-06 BMatP= 1.24D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03-0.914D-01 0.446D+00 0.646D+00
 Coeff:     -0.142D-03-0.914D-01 0.446D+00 0.646D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.87D-03 DE=-1.86D-06 OVMax= 3.83D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.81D-06    CP:  1.00D+00  1.05D+00  1.01D+00  8.03D-01
 E= -2747.58524114334     Delta-E=       -0.000001625635 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58524114334     IErMin= 5 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 7.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.636D-03-0.417D-01 0.128D+00 0.226D+00 0.687D+00
 Coeff:      0.636D-03-0.417D-01 0.128D+00 0.226D+00 0.687D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.16D-06 MaxDP=1.04D-03 DE=-1.63D-06 OVMax= 3.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.67D-06    CP:  1.00D+00  1.05D+00  1.05D+00  7.89D-01  9.34D-01
 E= -2747.58524134814     Delta-E=       -0.000000204807 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58524134814     IErMin= 6 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.76D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-03 0.949D-02-0.657D-01-0.853D-01 0.140D+00 0.100D+01
 Coeff:      0.182D-03 0.949D-02-0.657D-01-0.853D-01 0.140D+00 0.100D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.82D-06 MaxDP=4.89D-04 DE=-2.05D-07 OVMax= 4.58D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.17D-06    CP:  1.00D+00  1.05D+00  1.04D+00  8.22D-01  1.06D+00
                    CP:  1.01D+00
 E= -2747.58524159583     Delta-E=       -0.000000247685 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58524159583     IErMin= 7 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-03 0.324D-01-0.105D+00-0.181D+00-0.473D+00 0.175D+00
 Coeff-Com:  0.155D+01
 Coeff:     -0.424D-03 0.324D-01-0.105D+00-0.181D+00-0.473D+00 0.175D+00
 Coeff:      0.155D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.40D-06 MaxDP=1.00D-03 DE=-2.48D-07 OVMax= 8.80D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  1.00D+00  1.05D+00  1.03D+00  8.14D-01  1.44D+00
                    CP:  1.95D+00  1.64D+00
 E= -2747.58524198787     Delta-E=       -0.000000392045 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58524198787     IErMin= 8 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.458D-03 0.124D-01-0.624D-02-0.379D-01-0.452D+00-0.838D+00
 Coeff-Com:  0.998D+00 0.132D+01
 Coeff:     -0.458D-03 0.124D-01-0.624D-02-0.379D-01-0.452D+00-0.838D+00
 Coeff:      0.998D+00 0.132D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=9.90D-06 MaxDP=1.23D-03 DE=-3.92D-07 OVMax= 1.22D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.16D-06    CP:  1.00D+00  1.05D+00  9.91D-01  8.24D-01  1.76D+00
                    CP:  2.21D+00  3.00D+00  1.84D+00
 E= -2747.58524236801     Delta-E=       -0.000000380135 Rises=F Damp=F
 DIIS: error= 6.39D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58524236801     IErMin= 9 ErrMin= 6.39D-06
 ErrMax= 6.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 7.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-04-0.227D-01 0.974D-01 0.147D+00 0.143D+00-0.762D+00
 Coeff-Com: -0.888D+00 0.102D+01 0.126D+01
 Coeff:      0.790D-04-0.227D-01 0.974D-01 0.147D+00 0.143D+00-0.762D+00
 Coeff:     -0.888D+00 0.102D+01 0.126D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.62D-03 DE=-3.80D-07 OVMax= 1.45D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  1.00D+00  1.05D+00  9.63D-01  7.87D-01  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2747.58524257499     Delta-E=       -0.000000206983 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58524257499     IErMin=10 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-09 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03-0.116D-01 0.408D-01 0.666D-01 0.137D+00-0.171D+00
 Coeff-Com: -0.540D+00 0.188D+00 0.529D+00 0.762D+00
 Coeff:      0.112D-03-0.116D-01 0.408D-01 0.666D-01 0.137D+00-0.171D+00
 Coeff:     -0.540D+00 0.188D+00 0.529D+00 0.762D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.51D-06 MaxDP=2.65D-04 DE=-2.07D-07 OVMax= 2.93D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.61D-07    CP:  1.00D+00  1.05D+00  9.55D-01  7.84D-01  2.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.29D+00
 E= -2747.58524258450     Delta-E=       -0.000000009511 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58524258450     IErMin=11 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-10 BMatP= 4.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-04 0.563D-03-0.484D-02-0.642D-02 0.130D-01 0.761D-01
 Coeff-Com:  0.557D-03-0.113D+00-0.621D-01 0.195D+00 0.901D+00
 Coeff:      0.168D-04 0.563D-03-0.484D-02-0.642D-02 0.130D-01 0.761D-01
 Coeff:      0.557D-03-0.113D+00-0.621D-01 0.195D+00 0.901D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=7.36D-07 MaxDP=1.25D-04 DE=-9.51D-09 OVMax= 5.34D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.00D-07    CP:  1.00D+00  1.05D+00  9.54D-01  7.82D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.39D+00
                    CP:  1.07D+00
 E= -2747.58524258520     Delta-E=       -0.000000000699 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58524258520     IErMin=12 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-10 BMatP= 5.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.727D-05 0.172D-02-0.724D-02-0.112D-01-0.118D-01 0.544D-01
 Coeff-Com:  0.689D-01-0.724D-01-0.934D-01-0.151D-01 0.388D+00 0.698D+00
 Coeff:     -0.727D-05 0.172D-02-0.724D-02-0.112D-01-0.118D-01 0.544D-01
 Coeff:      0.689D-01-0.724D-01-0.934D-01-0.151D-01 0.388D+00 0.698D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.61D-05 DE=-6.99D-10 OVMax= 7.13D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.11D-07    CP:  1.00D+00  1.05D+00  9.54D-01  7.81D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.41D+00
                    CP:  1.11D+00  1.28D+00
 E= -2747.58524258554     Delta-E=       -0.000000000335 Rises=F Damp=F
 DIIS: error= 3.72D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58524258554     IErMin=13 ErrMin= 3.72D-07
 ErrMax= 3.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 2.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.735D-05-0.892D-05 0.105D-02 0.120D-02-0.629D-02-0.238D-01
 Coeff-Com:  0.864D-02 0.344D-01 0.151D-01-0.834D-01-0.306D+00 0.940D-01
 Coeff-Com:  0.127D+01
 Coeff:     -0.735D-05-0.892D-05 0.105D-02 0.120D-02-0.629D-02-0.238D-01
 Coeff:      0.864D-02 0.344D-01 0.151D-01-0.834D-01-0.306D+00 0.940D-01
 Coeff:      0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=3.02D-07 MaxDP=4.55D-05 DE=-3.35D-10 OVMax= 1.37D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.05D+00  9.55D-01  7.79D-01  2.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.99D+00  1.43D+00
                    CP:  1.11D+00  1.70D+00  2.09D+00
 E= -2747.58524258590     Delta-E=       -0.000000000368 Rises=F Damp=F
 DIIS: error= 3.17D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58524258590     IErMin=14 ErrMin= 3.17D-07
 ErrMax= 3.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.588D-05-0.172D-02 0.738D-02 0.113D-01 0.107D-01-0.607D-01
 Coeff-Com: -0.647D-01 0.777D-01 0.979D-01-0.443D-02-0.440D+00-0.642D+00
 Coeff-Com:  0.242D+00 0.177D+01
 Coeff:      0.588D-05-0.172D-02 0.738D-02 0.113D-01 0.107D-01-0.607D-01
 Coeff:     -0.647D-01 0.777D-01 0.979D-01-0.443D-02-0.440D+00-0.642D+00
 Coeff:      0.242D+00 0.177D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=5.89D-07 MaxDP=9.43D-05 DE=-3.68D-10 OVMax= 2.59D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.00D+00  1.05D+00  9.55D-01  7.77D-01  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.46D+00
                    CP:  1.10D+00  2.25D+00  3.00D+00  3.00D+00
 E= -2747.58524258641     Delta-E=       -0.000000000502 Rises=F Damp=F
 DIIS: error= 2.00D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58524258641     IErMin=15 ErrMin= 2.00D-07
 ErrMax= 2.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D-05-0.914D-03 0.305D-02 0.507D-02 0.112D-01-0.140D-01
 Coeff-Com: -0.396D-01 0.124D-01 0.392D-01 0.648D-01 0.212D-01-0.410D+00
 Coeff-Com: -0.931D+00 0.934D+00 0.130D+01
 Coeff:      0.936D-05-0.914D-03 0.305D-02 0.507D-02 0.112D-01-0.140D-01
 Coeff:     -0.396D-01 0.124D-01 0.392D-01 0.648D-01 0.212D-01-0.410D+00
 Coeff:     -0.931D+00 0.934D+00 0.130D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=1.06D-04 DE=-5.02D-10 OVMax= 2.77D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.05D+00  9.54D-01  7.74D-01  2.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.49D+00
                    CP:  1.05D+00  2.68D+00  3.00D+00  3.00D+00  2.87D+00
 E= -2747.58524258671     Delta-E=       -0.000000000307 Rises=F Damp=F
 DIIS: error= 8.67D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58524258671     IErMin=16 ErrMin= 8.67D-08
 ErrMax= 8.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 5.50D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.883D-06 0.674D-03-0.308D-02-0.458D-02-0.253D-02 0.269D-01
 Coeff-Com:  0.255D-01-0.382D-01-0.401D-01 0.148D-01 0.229D+00 0.232D+00
 Coeff-Com: -0.333D+00-0.693D+00 0.304D+00 0.128D+01
 Coeff:     -0.883D-06 0.674D-03-0.308D-02-0.458D-02-0.253D-02 0.269D-01
 Coeff:      0.255D-01-0.382D-01-0.401D-01 0.148D-01 0.229D+00 0.232D+00
 Coeff:     -0.333D+00-0.693D+00 0.304D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.44D-07 MaxDP=6.63D-05 DE=-3.07D-10 OVMax= 1.70D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.35D-07    CP:  1.00D+00  1.05D+00  9.54D-01  7.73D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.51D+00
                    CP:  9.81D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00
 E= -2747.58524258684     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58524258684     IErMin=17 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 1.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.194D-05 0.371D-03-0.149D-02-0.232D-02-0.272D-02 0.104D-01
 Coeff-Com:  0.156D-01-0.146D-01-0.187D-01-0.794D-02 0.695D-01 0.144D+00
 Coeff-Com:  0.600D-01-0.378D+00-0.137D+00 0.385D+00 0.877D+00
 Coeff:     -0.194D-05 0.371D-03-0.149D-02-0.232D-02-0.272D-02 0.104D-01
 Coeff:      0.156D-01-0.146D-01-0.187D-01-0.794D-02 0.695D-01 0.144D+00
 Coeff:      0.600D-01-0.378D+00-0.137D+00 0.385D+00 0.877D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.50D-05 DE=-1.24D-10 OVMax= 3.47D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.22D-08    CP:  1.00D+00  1.05D+00  9.54D-01  7.72D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.51D+00
                    CP:  9.67D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.01D+00  1.30D+00
 E= -2747.58524258692     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.34D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58524258692     IErMin=18 ErrMin= 2.34D-08
 ErrMax= 2.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 2.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-06-0.147D-03 0.678D-03 0.993D-03 0.526D-03-0.615D-02
 Coeff-Com: -0.533D-02 0.842D-02 0.912D-02-0.420D-02-0.514D-01-0.504D-01
 Coeff-Com:  0.791D-01 0.154D+00-0.744D-01-0.300D+00 0.370D-01 0.120D+01
 Coeff:      0.127D-06-0.147D-03 0.678D-03 0.993D-03 0.526D-03-0.615D-02
 Coeff:     -0.533D-02 0.842D-02 0.912D-02-0.420D-02-0.514D-01-0.504D-01
 Coeff:      0.791D-01 0.154D+00-0.744D-01-0.300D+00 0.370D-01 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=6.15D-08 MaxDP=7.67D-06 DE=-8.00D-11 OVMax= 1.08D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.05D+00  9.54D-01  7.72D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.51D+00
                    CP:  9.58D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.10D+00  1.42D+00  1.57D+00
 E= -2747.58524258684     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58524258692     IErMin=19 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-13 BMatP= 8.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.396D-06-0.466D-04 0.168D-03 0.270D-03 0.507D-03-0.829D-03
 Coeff-Com: -0.223D-02 0.127D-02 0.193D-02 0.274D-02-0.309D-02-0.183D-01
 Coeff-Com: -0.316D-01 0.450D-01 0.477D-01-0.135D-01-0.212D+00-0.325D+00
 Coeff-Com:  0.151D+01
 Coeff:      0.396D-06-0.466D-04 0.168D-03 0.270D-03 0.507D-03-0.829D-03
 Coeff:     -0.223D-02 0.127D-02 0.193D-02 0.274D-02-0.309D-02-0.183D-01
 Coeff:     -0.316D-01 0.450D-01 0.477D-01-0.135D-01-0.212D+00-0.325D+00
 Coeff:      0.151D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=4.20D-06 DE= 8.19D-11 OVMax= 8.72D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.53D-09    CP:  1.00D+00  1.05D+00  9.54D-01  7.72D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.96D+00  1.52D+00
                    CP:  9.56D-01  2.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.14D+00  1.47D+00  1.79D+00  1.61D+00
 E= -2747.58524258684     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58524258692     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-13 BMatP= 4.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.240D-06 0.126D-03-0.563D-03-0.833D-03-0.566D-03 0.490D-02
 Coeff-Com:  0.465D-02-0.671D-02-0.734D-02 0.214D-02 0.391D-01 0.449D-01
 Coeff-Com: -0.480D-01-0.133D+00 0.413D-01 0.232D+00 0.445D-01-0.832D+00
 Coeff-Com: -0.430D+00 0.205D+01
 Coeff:     -0.240D-06 0.126D-03-0.563D-03-0.833D-03-0.566D-03 0.490D-02
 Coeff:      0.465D-02-0.671D-02-0.734D-02 0.214D-02 0.391D-01 0.449D-01
 Coeff:     -0.480D-01-0.133D+00 0.413D-01 0.232D+00 0.445D-01-0.832D+00
 Coeff:     -0.430D+00 0.205D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=4.46D-08 MaxDP=7.72D-06 DE=-1.82D-12 OVMax= 1.57D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58524258679     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 9.17D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58524258692     IErMin=20 ErrMin= 9.17D-09
 ErrMax= 9.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 2.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-04-0.190D-03-0.289D-03-0.330D-03 0.141D-02 0.192D-02
 Coeff-Com: -0.205D-02-0.225D-02-0.741D-03 0.101D-01 0.180D-01 0.352D-02
 Coeff-Com: -0.501D-01-0.113D-01 0.578D-01 0.109D+00-0.441D-01-0.820D+00
 Coeff-Com:  0.507D+00 0.122D+01
 Coeff:      0.448D-04-0.190D-03-0.289D-03-0.330D-03 0.141D-02 0.192D-02
 Coeff:     -0.205D-02-0.225D-02-0.741D-03 0.101D-01 0.180D-01 0.352D-02
 Coeff:     -0.501D-01-0.113D-01 0.578D-01 0.109D+00-0.441D-01-0.820D+00
 Coeff:      0.507D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=4.16D-06 DE= 4.55D-11 OVMax= 1.09D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.17D-08    CP:  1.00D+00
 E= -2747.58524258684     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 5.81D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58524258692     IErMin=20 ErrMin= 5.81D-09
 ErrMax= 5.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-14 BMatP= 1.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04 0.165D-04-0.185D-03-0.620D-03 0.135D-03 0.958D-03
 Coeff-Com:  0.548D-03-0.174D-02-0.784D-02-0.362D-02 0.222D-01 0.198D-01
 Coeff-Com: -0.263D-01-0.658D-01 0.382D-01 0.373D+00-0.806D-01-0.956D+00
 Coeff-Com:  0.439D+00 0.125D+01
 Coeff:      0.226D-04 0.165D-04-0.185D-03-0.620D-03 0.135D-03 0.958D-03
 Coeff:      0.548D-03-0.174D-02-0.784D-02-0.362D-02 0.222D-01 0.198D-01
 Coeff:     -0.263D-01-0.658D-01 0.382D-01 0.373D+00-0.806D-01-0.956D+00
 Coeff:      0.439D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.02D-08 MaxDP=2.78D-06 DE=-4.46D-11 OVMax= 9.53D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.73D-09    CP:  1.00D+00  1.73D+00
 E= -2747.58524258678     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 2.78D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58524258692     IErMin=20 ErrMin= 2.78D-09
 ErrMax= 2.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 6.41D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-05 0.421D-04 0.642D-04-0.150D-03 0.516D-04-0.133D-03
 Coeff-Com:  0.529D-03 0.478D-03-0.196D-02-0.766D-02 0.673D-02 0.939D-02
 Coeff-Com: -0.184D-03-0.464D-01-0.667D-01 0.361D+00-0.600D-01-0.593D+00
 Coeff-Com: -0.165D+00 0.156D+01
 Coeff:      0.132D-05 0.421D-04 0.642D-04-0.150D-03 0.516D-04-0.133D-03
 Coeff:      0.529D-03 0.478D-03-0.196D-02-0.766D-02 0.673D-02 0.939D-02
 Coeff:     -0.184D-03-0.464D-01-0.667D-01 0.361D+00-0.600D-01-0.593D+00
 Coeff:     -0.165D+00 0.156D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.94D-06 DE= 6.09D-11 OVMax= 5.23D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.81D-09    CP:  1.00D+00  2.19D+00  1.47D+00
 E= -2747.58524258679     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.14D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58524258692     IErMin=20 ErrMin= 1.14D-09
 ErrMax= 1.14D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-15 BMatP= 1.63D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.34D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.36D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.37D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.45D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.70D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.803D-05 0.259D-03-0.221D-03-0.246D-02-0.163D-03 0.395D-02
 Coeff-Com:  0.631D-02-0.155D-01-0.606D-01 0.803D-01 0.132D+00-0.181D+00
 Coeff-Com: -0.230D+00 0.258D+00 0.101D+01
 Coeff:      0.803D-05 0.259D-03-0.221D-03-0.246D-02-0.163D-03 0.395D-02
 Coeff:      0.631D-02-0.155D-01-0.606D-01 0.803D-01 0.132D+00-0.181D+00
 Coeff:     -0.230D+00 0.258D+00 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.57D-09 MaxDP=2.74D-07 DE=-1.73D-11 OVMax= 1.13D-07

 Error on total polarization charges =  0.01460
 SCF Done:  E(UBHandHLYP) =  -2747.58524259     A.U. after   24 cycles
            NFock= 24  Conv=0.26D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739142633047D+03 PE=-9.648967718671D+03 EE= 2.591339444550D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 03:06:33 2021, MaxMem=  4294967296 cpu:      3406.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13868326D+03


 **** Warning!!: The largest beta MO coefficient is  0.13794850D+03

 Leave Link  801 at Thu Jul 22 03:06:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 03:06:35 2021, MaxMem=  4294967296 cpu:        21.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 03:06:35 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 03:11:07 2021, MaxMem=  4294967296 cpu:      4275.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.23D+00 5.07D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.98D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.12D-05 7.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.70D-07 3.60D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.65D-09 4.69D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-11 4.17D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.40D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.25D-15 3.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 03:29:02 2021, MaxMem=  4294967296 cpu:     17181.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 03:29:12 2021, MaxMem=  4294967296 cpu:       151.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 03:29:13 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 03:32:50 2021, MaxMem=  4294967296 cpu:      3476.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.57453647D-01-6.47707690D+00-2.62160212D+00
 Polarizability= 1.72173322D+02-3.15835217D+00 1.53730177D+02
                 4.12451535D+00 2.18950186D+00 1.39590778D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000062654    0.000045841   -0.000142248
      2        6           0.000107940    0.000111820    0.000059526
      3        1           0.000643188   -0.000326211   -0.000019006
      4        1          -0.000013743    0.000082267   -0.000022621
      5        1          -0.000196344   -0.000248223   -0.000098945
      6        7          -0.000030059   -0.000233126    0.000072189
      7        1          -0.000005831    0.000065699    0.000097928
      8        1          -0.000034371    0.000099900   -0.000193236
      9        6          -0.000226017   -0.000036100    0.000141035
     10        1           0.000093711    0.000098689   -0.000191275
     11        8           0.000085354   -0.000021374   -0.000023793
     12        1           0.000025092    0.000081137    0.000172323
     13        8           0.000030158    0.000057348   -0.000064767
     14        1           0.000109744    0.000047308    0.000122461
     15        6           0.000031893   -0.000087818   -0.000060949
     16        7          -0.000371746   -0.000100628   -0.000005148
     17        1          -0.000004430   -0.000016365    0.000035333
     18        1           0.000006627   -0.000003102   -0.000008123
     19        8           0.000041063   -0.000025946   -0.000069958
     20        6           0.000022130    0.000107651   -0.000009330
     21        1           0.000064822    0.000028801    0.000142614
     22        6          -0.000037789    0.000121908   -0.000098087
     23        1          -0.000209573    0.000337797   -0.000087741
     24        8           0.000077660    0.000003898    0.000078507
     25        1          -0.000029048   -0.000103306    0.000058406
     26        1          -0.000056124   -0.000054794   -0.000080569
     27       29          -0.000007188   -0.000075917    0.000184924
     28       17          -0.000054466    0.000042848    0.000010551
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000643188 RMS     0.000134013
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 03:32:51 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000830706 RMS     0.000208246
 Search for a local minimum.
 Step number  23 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20825D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0  1
 ITU=  0 -1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00004   0.00187   0.00267   0.00270   0.00329
     Eigenvalues ---    0.00393   0.00638   0.01241   0.01250   0.01354
     Eigenvalues ---    0.01553   0.02116   0.02314   0.03164   0.03492
     Eigenvalues ---    0.03704   0.03891   0.04522   0.04567   0.04654
     Eigenvalues ---    0.04771   0.04777   0.04851   0.04890   0.04957
     Eigenvalues ---    0.05154   0.05391   0.05705   0.05765   0.05932
     Eigenvalues ---    0.06224   0.07005   0.07387   0.08288   0.09367
     Eigenvalues ---    0.09949   0.12285   0.12633   0.13268   0.13505
     Eigenvalues ---    0.14145   0.14522   0.16628   0.16727   0.16880
     Eigenvalues ---    0.16912   0.17331   0.17784   0.20676   0.20887
     Eigenvalues ---    0.24311   0.24718   0.25833   0.29177   0.30345
     Eigenvalues ---    0.31239   0.34038   0.34628   0.36203   0.36243
     Eigenvalues ---    0.36363   0.36453   0.36474   0.36557   0.36630
     Eigenvalues ---    0.37090   0.37113   0.47454   0.47616   0.47680
     Eigenvalues ---    0.47901   0.49850   0.51499   0.55709   0.56245
     Eigenvalues ---    0.83085   0.85804   0.93089
 RFO step:  Lambda=-2.46167032D-05 EMin= 4.14764523D-05
 Quintic linear search produced a step of -0.35274.
 Iteration  1 RMS(Cart)=  0.02129404 RMS(Int)=  0.00014487
 Iteration  2 RMS(Cart)=  0.00028927 RMS(Int)=  0.00000760
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000760
 ITry= 1 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88987  -0.00056   0.00001  -0.00047  -0.00046   2.88941
    R2        2.05089   0.00030   0.00000   0.00024   0.00024   2.05113
    R3        2.04970   0.00001  -0.00001   0.00006   0.00005   2.04975
    R4        2.04923   0.00012  -0.00012   0.00023   0.00011   2.04934
    R5        2.78732  -0.00037  -0.00036  -0.00047  -0.00083   2.78649
    R6        2.87080  -0.00028  -0.00003  -0.00066  -0.00069   2.87011
    R7        2.05332  -0.00017   0.00013  -0.00051  -0.00039   2.05294
    R8        1.90928  -0.00001   0.00014  -0.00005   0.00009   1.90937
    R9        1.90862  -0.00009   0.00003  -0.00012  -0.00009   1.90852
   R10        3.88668  -0.00044   0.00020  -0.00115  -0.00095   3.88573
   R11        2.48266  -0.00018  -0.00002  -0.00030  -0.00032   2.48234
   R12        2.28655   0.00003   0.00002   0.00010   0.00012   2.28667
   R13        1.81271   0.00008   0.00015  -0.00005   0.00010   1.81281
   R14        2.05152   0.00000  -0.00002  -0.00001  -0.00003   2.05150
   R15        2.04961  -0.00001  -0.00001   0.00010   0.00008   2.04970
   R16        2.88748   0.00030  -0.00007   0.00075   0.00068   2.88816
   R17        2.04879   0.00002   0.00001  -0.00001   0.00000   2.04880
   R18        1.90814  -0.00001   0.00004   0.00005   0.00009   1.90823
   R19        2.77820   0.00015   0.00007   0.00053   0.00061   2.77881
   R20        1.90916   0.00038  -0.00009   0.00077   0.00069   1.90984
   R21        3.93414  -0.00010  -0.00014   0.00340   0.00325   3.93738
   R22        2.30401   0.00010   0.00000   0.00006   0.00007   2.30408
   R23        3.80984   0.00005  -0.00029   0.00040   0.00010   3.80994
   R24        2.85684   0.00015  -0.00005   0.00015   0.00011   2.85695
   R25        2.05289  -0.00012   0.00009  -0.00049  -0.00040   2.05249
   R26        2.46077   0.00003  -0.00005  -0.00001  -0.00006   2.46070
   R27        1.81506  -0.00008   0.00000  -0.00012  -0.00012   1.81493
   R28        4.31650  -0.00003   0.00023   0.00023   0.00047   4.31697
    A1        1.94742  -0.00083   0.00019  -0.00278  -0.00259   1.94483
    A2        1.90386   0.00027   0.00013   0.00129   0.00142   1.90528
    A3        1.94335  -0.00021   0.00002  -0.00121  -0.00119   1.94216
    A4        1.90251   0.00019  -0.00045  -0.00012  -0.00057   1.90194
    A5        1.88746   0.00058  -0.00083   0.00339   0.00256   1.89002
    A6        1.87756   0.00004   0.00095  -0.00047   0.00047   1.87803
    A7        1.95025  -0.00044  -0.00074  -0.00051  -0.00126   1.94900
    A8        1.92906  -0.00028  -0.00065  -0.00295  -0.00360   1.92546
    A9        1.89715   0.00033   0.00028   0.00156   0.00184   1.89899
   A10        1.90470   0.00046  -0.00082   0.00031  -0.00052   1.90419
   A11        1.90283   0.00012   0.00080   0.00130   0.00210   1.90493
   A12        1.87827  -0.00018   0.00123   0.00039   0.00162   1.87989
   A13        1.91392   0.00028   0.00025   0.00168   0.00192   1.91584
   A14        1.91832   0.00000  -0.00012  -0.00180  -0.00191   1.91641
   A15        2.02454  -0.00058  -0.00003  -0.00133  -0.00136   2.02318
   A16        1.84912  -0.00006  -0.00037   0.00040   0.00002   1.84914
   A17        1.78085   0.00039  -0.00252   0.00397   0.00145   1.78230
   A18        1.96389   0.00005   0.00253  -0.00214   0.00039   1.96428
   A19        2.05627  -0.00039   0.00014  -0.00010   0.00004   2.05631
   A20        2.14676   0.00026  -0.00056  -0.00018  -0.00074   2.14602
   A21        2.07996   0.00013   0.00039   0.00023   0.00062   2.08058
   A22        1.98884  -0.00031   0.00012  -0.00128  -0.00116   1.98768
   A23        1.90333  -0.00011   0.00009  -0.00099  -0.00090   1.90243
   A24        1.93683   0.00019   0.00002   0.00176   0.00178   1.93860
   A25        1.89652  -0.00014   0.00003  -0.00042  -0.00039   1.89613
   A26        1.90439  -0.00003   0.00000  -0.00056  -0.00056   1.90383
   A27        1.88331  -0.00009   0.00002  -0.00065  -0.00063   1.88268
   A28        1.93840   0.00016  -0.00015   0.00076   0.00061   1.93900
   A29        1.91844   0.00001  -0.00003  -0.00086  -0.00089   1.91755
   A30        1.84972  -0.00004   0.00002  -0.00103  -0.00100   1.84871
   A31        1.96406  -0.00003   0.00093  -0.00393  -0.00299   1.96106
   A32        1.91691   0.00003  -0.00048  -0.00011  -0.00059   1.91632
   A33        1.93674  -0.00003  -0.00018  -0.00150  -0.00170   1.93505
   A34        1.87519   0.00006  -0.00028   0.00771   0.00743   1.88261
   A35        2.03183  -0.00009   0.00001   0.00014   0.00013   2.03197
   A36        1.94204   0.00005   0.00003   0.00054   0.00057   1.94261
   A37        1.91891   0.00006   0.00008   0.00043   0.00050   1.91941
   A38        1.91055  -0.00003  -0.00009  -0.00064  -0.00073   1.90982
   A39        1.86686  -0.00004  -0.00011  -0.00010  -0.00021   1.86665
   A40        1.92782  -0.00003   0.00001  -0.00016  -0.00015   1.92767
   A41        1.89679  -0.00001   0.00008  -0.00005   0.00003   1.89682
   A42        2.11692   0.00003  -0.00006  -0.00013  -0.00019   2.11673
   A43        2.07495  -0.00010   0.00003  -0.00017  -0.00014   2.07481
   A44        2.09084   0.00007   0.00004   0.00026   0.00030   2.09114
   A45        1.98707   0.00009  -0.00008   0.00035   0.00027   1.98734
   A46        1.71218  -0.00067   0.00133   0.00072   0.00203   1.71422
   A47        1.60990   0.00050  -0.00058   0.00048  -0.00012   1.60979
   A48        1.39044   0.00009  -0.00010  -0.00024  -0.00032   1.39012
   A49        2.66010   0.00022  -0.00046  -0.01023  -0.01069   2.64942
   A50        1.62794   0.00005  -0.00084   0.00287   0.00210   1.63004
   A51        3.10262  -0.00059   0.00123   0.00048   0.00171   3.10434
   A52        3.28186   0.00009  -0.00075   0.00595   0.00520   3.28706
    D1        1.06612  -0.00007  -0.00905   0.00280  -0.00625   1.05986
    D2       -1.05865  -0.00016  -0.00705   0.00482  -0.00223  -1.06088
    D3       -3.11636   0.00002  -0.00834   0.00512  -0.00321  -3.11958
    D4       -1.03684   0.00004  -0.00870   0.00386  -0.00484  -1.04168
    D5        3.12158  -0.00005  -0.00670   0.00588  -0.00082   3.12076
    D6        1.06386   0.00013  -0.00799   0.00619  -0.00180   1.06206
    D7       -3.10632  -0.00006  -0.00997   0.00437  -0.00560  -3.11192
    D8        1.05210  -0.00014  -0.00797   0.00639  -0.00158   1.05052
    D9       -1.00561   0.00004  -0.00925   0.00669  -0.00256  -1.00818
   D10        2.29432   0.00023   0.02264   0.01081   0.03345   2.32777
   D11        0.26825   0.00014   0.02302   0.01040   0.03342   0.30167
   D12       -1.98399   0.00057   0.01958   0.01622   0.03580  -1.94819
   D13       -1.85011  -0.00010   0.02076   0.00695   0.02771  -1.82241
   D14        2.40700  -0.00019   0.02114   0.00654   0.02768   2.43468
   D15        0.15476   0.00024   0.01770   0.01236   0.03006   0.18482
   D16        0.19695   0.00002   0.02223   0.00833   0.03056   0.22751
   D17       -1.82912  -0.00007   0.02261   0.00792   0.03053  -1.79859
   D18        2.20182   0.00036   0.01917   0.01374   0.03291   2.23473
   D19       -1.20207  -0.00011  -0.01117  -0.00250  -0.01367  -1.21574
   D20        1.91773  -0.00020  -0.01237  -0.00503  -0.01740   1.90033
   D21        2.92971   0.00031  -0.00927  -0.00012  -0.00939   2.92032
   D22       -0.23368   0.00023  -0.01046  -0.00265  -0.01311  -0.24679
   D23        0.86718   0.00002  -0.01046  -0.00205  -0.01252   0.85466
   D24       -2.29621  -0.00007  -0.01166  -0.00458  -0.01624  -2.31245
   D25        1.68925  -0.00041  -0.01478  -0.00076  -0.01553   1.67372
   D26       -1.89993  -0.00024  -0.01499  -0.01135  -0.02635  -1.92628
   D27       -2.51484  -0.00010  -0.01620   0.00330  -0.01290  -2.52774
   D28        0.17916   0.00007  -0.01641  -0.00729  -0.02371   0.15545
   D29       -0.54067   0.00006  -0.01698   0.00503  -0.01193  -0.55260
   D30        2.15333   0.00024  -0.01719  -0.00555  -0.02275   2.13058
   D31       -0.07697   0.00004  -0.00316   0.00367   0.00051  -0.07646
   D32        3.08556   0.00012  -0.00200   0.00610   0.00411   3.08966
   D33        0.97895  -0.00001   0.00059   0.00198   0.00257   0.98152
   D34       -1.08605  -0.00002   0.00066   0.00150   0.00215  -1.08390
   D35        3.11470  -0.00003   0.00057   0.00170   0.00226   3.11696
   D36       -1.11871   0.00003   0.00047   0.00247   0.00294  -1.11577
   D37        3.09947   0.00001   0.00054   0.00199   0.00252   3.10200
   D38        1.01704   0.00000   0.00044   0.00219   0.00263   1.01967
   D39        3.09058   0.00005   0.00053   0.00316   0.00370   3.09428
   D40        1.02557   0.00004   0.00060   0.00268   0.00328   1.02886
   D41       -1.05686   0.00003   0.00051   0.00288   0.00339  -1.05347
   D42        0.48364  -0.00003   0.00190  -0.00305  -0.00116   0.48248
   D43        2.57972   0.00004   0.00194  -0.00229  -0.00035   2.57937
   D44       -1.64210  -0.00001   0.00198  -0.00249  -0.00052  -1.64262
   D45        2.51224  -0.00006   0.00163  -0.00486  -0.00323   2.50900
   D46       -1.67487   0.00001   0.00167  -0.00409  -0.00242  -1.67729
   D47        0.38649  -0.00004   0.00171  -0.00430  -0.00259   0.38390
   D48       -1.70019   0.00002   0.00086   0.00368   0.00453  -1.69565
   D49        0.39589   0.00009   0.00090   0.00445   0.00535   0.40124
   D50        2.45726   0.00004   0.00094   0.00424   0.00518   2.46243
   D51        0.80889   0.00003  -0.00258   0.00874   0.00616   0.81504
   D52       -2.47297  -0.00006  -0.00183   0.00278   0.00096  -2.47201
   D53       -1.12769   0.00009  -0.00362   0.01515   0.01152  -1.11618
   D54        2.96682   0.00000  -0.00207   0.00360   0.00153   2.96835
   D55       -0.31504  -0.00009  -0.00133  -0.00236  -0.00367  -0.31871
   D56        1.03024   0.00006  -0.00311   0.01001   0.00689   1.03712
   D57       -1.22059   0.00006  -0.00295   0.00741   0.00446  -1.21613
   D58        1.78074  -0.00003  -0.00220   0.00145  -0.00074   1.78000
   D59        3.12601   0.00012  -0.00399   0.01382   0.00982   3.13583
   D60        0.04304   0.00000  -0.00166   0.00383   0.00217   0.04521
   D61       -3.13171   0.00000  -0.00147   0.00256   0.00109  -3.13062
   D62        0.15700   0.00005   0.00167  -0.00064   0.00103   0.15803
   D63       -2.51546  -0.00014   0.00188   0.01081   0.01269  -2.50277
   D64        1.80606   0.00000   0.00047  -0.00508  -0.00461   1.80146
   D65       -1.30207   0.00000   0.00028  -0.00378  -0.00351  -1.30558
   D66       -0.30477  -0.00007   0.00045  -0.00591  -0.00546  -0.31023
   D67        2.87028  -0.00006   0.00026  -0.00462  -0.00436   2.86592
   D68       -2.38629  -0.00001   0.00046  -0.00564  -0.00518  -2.39147
   D69        0.78876   0.00000   0.00027  -0.00435  -0.00408   0.78468
   D70        3.09724  -0.00006   0.00027  -0.00413  -0.00386   3.09338
   D71       -0.07701  -0.00006   0.00046  -0.00539  -0.00493  -0.08194
         Item               Value     Threshold  Converged?
 Maximum Force            0.000831     0.000450     NO 
 RMS     Force            0.000208     0.000300     YES
 Maximum Displacement     0.100360     0.001800     NO 
 RMS     Displacement     0.021295     0.001200     NO 
 Predicted change in Energy=-4.008563D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 03:32:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.048232    1.980436    0.809483
      2          6           0       -2.751465    0.505826    0.535019
      3          1           0       -2.198505    2.608743    0.561865
      4          1           0       -3.285530    2.106298    1.860377
      5          1           0       -3.903130    2.323014    0.236897
      6          7           0       -1.615234    0.020172    1.339639
      7          1           0       -1.850804   -0.866205    1.763593
      8          1           0       -1.441135    0.656126    2.104652
      9          6           0       -2.444041    0.294838   -0.937300
     10          1           0       -3.634371   -0.079706    0.775479
     11          8           0       -3.430321    0.427917   -1.794673
     12          1           0       -4.282907    0.586241   -1.384450
     13          8           0       -1.335205    0.037920   -1.348031
     14          1           0        3.144781    0.089100    1.804323
     15          6           0        3.439977    0.983605    1.264640
     16          7           0        1.099140    1.364558    0.552946
     17          1           0        3.419730    1.828822    1.944102
     18          1           0        1.074742    1.683998    1.510568
     19          8           0        1.660186   -0.718150   -0.945031
     20          6           0        2.493079    1.258498    0.096878
     21          1           0        4.459985    0.858999    0.918958
     22          6           0        2.547588    0.116311   -0.892098
     23          1           0        0.615078    2.068763    0.013330
     24          8           0        3.576190   -0.008662   -1.680736
     25          1           0        2.797554    2.170656   -0.408037
     26          1           0        4.210278    0.709114   -1.609062
     27         29           0        0.093971   -0.442078    0.294145
     28         17           0       -0.162612   -2.677642    0.687958
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529011   0.000000
     3  H    1.085413   2.174568   0.000000
     4  H    1.084680   2.145533   1.766411   0.000000
     5  H    1.084465   2.171953   1.758690   1.750452   0.000000
     6  N    2.485394   1.474549   2.765112   2.722679   3.428352
     7  H    3.232263   2.050136   3.693280   3.302057   4.088272
     8  H    2.452350   2.050196   2.601253   2.358912   3.511189
     9  C    2.501508   1.518799   2.768022   3.437513   2.760649
    10  H    2.142171   1.086367   3.055340   2.465220   2.476967
    11  O    3.055803   2.427834   3.438988   4.024589   2.818194
    12  H    2.877767   2.456856   3.496196   3.719441   2.406113
    13  O    3.370860   2.402209   3.316945   4.286705   3.785221
    14  H    6.551356   6.045702   6.036805   6.739520   7.557794
    15  C    6.580099   6.252565   5.909945   6.844544   7.534686
    16  N    4.200692   3.945238   3.524562   4.635179   5.103061
    17  H    6.568476   6.466798   5.838101   6.711521   7.535453
    18  H    4.192650   4.120636   3.531195   4.394619   5.177817
    19  O    5.703498   4.811582   5.313045   6.348852   6.449505
    20  C    5.633394   5.316364   4.904114   6.100903   6.485699
    21  H    7.592294   7.230294   6.893810   7.901584   8.517643
    22  C    6.138692   5.501668   5.554424   6.749921   6.910567
    23  H    3.749867   3.748138   2.916971   4.315986   4.530875
    24  O    7.351235   6.724097   6.725114   8.005981   8.065621
    25  H    5.974257   5.869635   5.108154   6.492592   6.733373
    26  H    7.755745   7.287268   7.028087   8.377127   8.475826
    27  Cu   4.000948   3.008828   3.825524   4.513129   4.860641
    28  Cl   5.480809   4.106096   5.666272   5.832090   6.261110
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010393   0.000000
     8  H    1.009947   1.612960   0.000000
     9  C    2.438610   2.999129   3.223325   0.000000
    10  H    2.098849   2.185421   2.668039   2.119147   0.000000
    11  O    3.644819   4.102546   4.383340   1.313600   2.627736
    12  H    3.854553   4.234962   4.500487   1.914755   2.351463
    13  O    2.702278   3.281081   3.509191   1.210051   3.131980
    14  H    4.783140   5.086269   4.630588   6.228463   6.858857
    15  C    5.146745   5.626999   4.963680   6.320175   7.170517
    16  N    3.129551   3.891547   3.059847   3.989896   4.953943
    17  H    5.384000   5.922354   5.002899   6.711139   7.400574
    18  H    3.167571   3.889264   2.781923   4.505958   5.082003
    19  O    4.061184   4.436847   4.561512   4.227396   5.603579
    20  C    4.467230   5.114843   4.457808   5.135496   6.308482
    21  H    6.147267   6.596650   6.022478   7.171440   8.149869
    22  C    4.724297   5.231050   5.018149   4.995025   6.405924
    23  H    3.306072   4.214028   3.255332   3.661791   4.822303
    24  O    6.006195   6.484677   6.320178   6.073548   7.617757
    25  H    5.210725   5.962024   5.154987   5.592238   6.916249
    26  H    6.565521   7.112886   6.762614   6.700959   8.236917
    27  Cu   2.056238   2.474128   2.615442   2.915649   3.776710
    28  Cl   3.132571   2.699682   3.841308   4.084363   4.337055
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959298   0.000000
    13  O    2.177406   2.998488   0.000000
    14  H    7.503301   8.098517   5.478159   0.000000
    15  C    7.541165   8.174259   5.524738   1.085605   0.000000
    16  N    5.186967   5.772843   3.361506   2.716134   2.476116
    17  H    7.928692   8.482563   6.054327   1.766853   1.084652
    18  H    5.726949   6.187940   4.085218   2.629649   2.478985
    19  O    5.286645   6.100399   3.115512   3.227170   3.308516
    20  C    6.273316   6.968519   4.270051   2.169694   1.528348
    21  H    8.355031   9.045344   6.276754   1.762491   1.084176
    22  C    6.053688   6.864321   3.910256   2.761895   2.489994
    23  H    4.725092   5.304895   3.127496   3.677787   3.274660
    24  O    7.021023   7.887147   4.922871   3.513019   3.111010
    25  H    6.614100   7.320975   4.744665   3.057446   2.149336
    26  H    7.648024   8.497043   5.592049   3.629172   2.987787
    27  Cu   4.188160   4.799186   2.229279   3.445319   3.764331
    28  Cl   5.146443   5.650189   3.590892   4.454210   5.168747
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745176   0.000000
    18  H    1.009790   2.389120   0.000000
    19  O    2.626097   4.234401   3.484685   0.000000
    20  C    1.470481   2.143871   2.047254   2.384623   0.000000
    21  H    3.418309   1.753170   3.534189   3.714934   2.168901
    22  C    2.396722   3.425982   3.224860   1.219267   1.511832
    23  H    1.010646   3.413433   1.612780   3.126914   2.047046
    24  O    3.607055   4.066973   4.393946   2.171568   2.436952
    25  H    2.111372   2.456931   2.624111   3.150742   1.086129
    26  H    3.844875   3.808370   4.529246   2.996830   2.482101
    27  Cu   2.083573   4.352013   2.638522   2.016135   2.947303
    28  Cl   4.236701   5.892308   4.607780   3.135101   4.784901
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736562   0.000000
    23  H    4.131223   2.892483   0.000000
    24  O    2.879642   1.302148   3.994212   0.000000
    25  H    2.499007   2.125354   2.225114   2.641110   0.000000
    26  H    2.544740   1.905253   4.172081   0.960420   2.361008
    27  Cu   4.598399   2.781943   2.579676   4.026642   3.824761
    28  Cl   5.824912   4.200945   4.856777   5.168444   5.785308
                   26         27         28
    26  H    0.000000
    27  Cu   4.678827   0.000000
    28  Cl   5.989039   2.284441   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.51D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.122138   -1.868300   -0.847085
      2          6           0       -2.776888   -0.418554   -0.505159
      3          1           0       -2.289377   -2.533385   -0.641430
      4          1           0       -3.375353   -1.935295   -1.899665
      5          1           0       -3.980506   -2.212519   -0.280708
      6          7           0       -1.635614    0.071366   -1.299997
      7          1           0       -1.848635    0.984165   -1.677243
      8          1           0       -1.490074   -0.531317   -2.097231
      9          6           0       -2.446082   -0.289340    0.971534
     10          1           0       -3.644046    0.204478   -0.705311
     11          8           0       -3.426005   -0.434388    1.834237
     12          1           0       -4.287759   -0.546577    1.427979
     13          8           0       -1.325171   -0.086491    1.379744
     14          1           0        3.114314   -0.118580   -1.829644
     15          6           0        3.388018   -1.046965   -1.337989
     16          7           0        1.044944   -1.391389   -0.615129
     17          1           0        3.333856   -1.856880   -2.057415
     18          1           0        0.999624   -1.662646   -1.586748
     19          8           0        1.687240    0.597516    0.974869
     20          6           0        2.446676   -1.349988   -0.172699
     21          1           0        4.415316   -0.970337   -1.000017
     22          6           0        2.547821   -0.259795    0.869839
     23          1           0        0.545679   -2.106229   -0.104106
     24          8           0        3.588847   -0.204761    1.650111
     25          1           0        2.728707   -2.294575    0.283253
     26          1           0        4.199631   -0.937004    1.535347
     27         29           0        0.099019    0.429959   -0.255691
     28         17           0       -0.093057    2.688866   -0.536969
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7405257      0.3383432      0.3075051
 Leave Link  202 at Thu Jul 22 03:32:51 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.2373449747 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    295.808 Ang**2
 GePol: Cavity volume                                =    305.769 Ang**3
 Leave Link  301 at Thu Jul 22 03:32:51 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.62D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 03:32:51 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 03:32:52 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991   -0.003973    0.001302   -0.000074 Ang=  -0.48 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04866201006    
 Leave Link  401 at Thu Jul 22 03:32:54 2021, MaxMem=  4294967296 cpu:        37.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2170.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.60D-15 for   1468    970.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for    325.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.46D-12 for   2189   1545.
 E= -2747.58430836790    
 DIIS: error= 1.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58430836790     IErMin= 1 ErrMin= 1.44D-03
 ErrMax= 1.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-03 BMatP= 7.99D-03
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 GapD=    0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.10D-04 MaxDP=9.83D-02              OVMax= 6.29D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.68D-04    CP:  9.97D-01
 E= -2747.58521996717     Delta-E=       -0.000911599271 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58521996717     IErMin= 2 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-05 BMatP= 7.99D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
 Coeff-Com: -0.328D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.328D-01 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=9.75D-03 DE=-9.12D-04 OVMax= 1.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.81D-05    CP:  9.96D-01  1.03D+00
 E= -2747.58525299993     Delta-E=       -0.000033032756 Rises=F Damp=F
 DIIS: error= 3.29D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58525299993     IErMin= 3 ErrMin= 3.29D-05
 ErrMax= 3.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-06 BMatP= 6.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.888D-02 0.100D+00 0.909D+00
 Coeff:     -0.888D-02 0.100D+00 0.909D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.15D-05 MaxDP=4.57D-03 DE=-3.30D-05 OVMax= 5.85D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.75D-05    CP:  9.96D-01  1.05D+00  1.02D+00
 E= -2747.58525457959     Delta-E=       -0.000001579664 Rises=F Damp=F
 DIIS: error= 3.55D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58525457959     IErMin= 3 ErrMin= 3.29D-05
 ErrMax= 3.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-06 BMatP= 8.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-04-0.107D+00 0.541D+00 0.565D+00
 Coeff:     -0.669D-04-0.107D+00 0.541D+00 0.565D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.03D-05 MaxDP=2.97D-03 DE=-1.58D-06 OVMax= 3.44D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.96D-01  1.05D+00  1.06D+00  6.25D-01
 E= -2747.58525641894     Delta-E=       -0.000001839346 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58525641894     IErMin= 5 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-07 BMatP= 8.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-03-0.439D-01 0.142D+00 0.197D+00 0.705D+00
 Coeff:      0.452D-03-0.439D-01 0.142D+00 0.197D+00 0.705D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.45D-06 MaxDP=1.15D-03 DE=-1.84D-06 OVMax= 3.32D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.10D-06    CP:  9.96D-01  1.05D+00  1.09D+00  7.41D-01  7.11D-01
 E= -2747.58525668246     Delta-E=       -0.000000263522 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58525668246     IErMin= 5 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.163D-03 0.656D-02-0.612D-01-0.481D-01 0.223D+00 0.880D+00
 Coeff:      0.163D-03 0.656D-02-0.612D-01-0.481D-01 0.223D+00 0.880D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.10D-06 MaxDP=1.11D-03 DE=-2.64D-07 OVMax= 4.28D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.80D-06    CP:  9.96D-01  1.05D+00  1.09D+00  6.87D-01  1.02D+00
                    CP:  1.04D+00
 E= -2747.58525695413     Delta-E=       -0.000000271677 Rises=F Damp=F
 DIIS: error= 1.15D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58525695413     IErMin= 7 ErrMin= 1.15D-05
 ErrMax= 1.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03 0.310D-01-0.123D+00-0.149D+00-0.296D+00 0.487D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.181D-03 0.310D-01-0.123D+00-0.149D+00-0.296D+00 0.487D+00
 Coeff:      0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.60D-06 MaxDP=1.01D-03 DE=-2.72D-07 OVMax= 6.52D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.06D-06    CP:  9.96D-01  1.05D+00  1.07D+00  7.36D-01  1.12D+00
                    CP:  1.94D+00  1.05D+00
 E= -2747.58525731089     Delta-E=       -0.000000356759 Rises=F Damp=F
 DIIS: error= 9.82D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58525731089     IErMin= 8 ErrMin= 9.82D-06
 ErrMax= 9.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-08 BMatP= 1.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-03 0.619D-03 0.365D-01 0.167D-01-0.306D+00-0.887D+00
 Coeff-Com:  0.263D+00 0.188D+01
 Coeff:     -0.221D-03 0.619D-03 0.365D-01 0.167D-01-0.306D+00-0.887D+00
 Coeff:      0.263D+00 0.188D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=1.53D-03 DE=-3.57D-07 OVMax= 1.32D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  9.96D-01  1.05D+00  1.02D+00  7.15D-01  1.48D+00
                    CP:  3.00D+00  1.93D+00  2.87D+00
 E= -2747.58525785084     Delta-E=       -0.000000539949 Rises=F Damp=F
 DIIS: error= 6.07D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58525785084     IErMin= 9 ErrMin= 6.07D-06
 ErrMax= 6.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-08 BMatP= 9.90D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.346D-01 0.146D+00 0.173D+00 0.245D+00-0.818D+00
 Coeff-Com: -0.115D+01 0.616D+00 0.182D+01
 Coeff:      0.133D-03-0.346D-01 0.146D+00 0.173D+00 0.245D+00-0.818D+00
 Coeff:     -0.115D+01 0.616D+00 0.182D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=2.71D-03 DE=-5.40D-07 OVMax= 1.87D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.96D-01  1.06D+00  9.74D-01  7.29D-01  1.81D+00
                    CP:  3.00D+00  2.93D+00  3.00D+00  3.00D+00
 E= -2747.58525820588     Delta-E=       -0.000000355035 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58525820588     IErMin=10 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 4.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D-04-0.113D-01 0.407D-01 0.523D-01 0.123D+00-0.127D+00
 Coeff-Com: -0.419D+00-0.692D-01 0.581D+00 0.828D+00
 Coeff:      0.754D-04-0.113D-01 0.407D-01 0.523D-01 0.123D+00-0.127D+00
 Coeff:     -0.419D+00-0.692D-01 0.581D+00 0.828D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.68D-06 MaxDP=4.89D-04 DE=-3.55D-07 OVMax= 3.06D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.96D-01  1.06D+00  9.63D-01  7.29D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.20D+00
 E= -2747.58525821817     Delta-E=       -0.000000012295 Rises=F Damp=F
 DIIS: error= 4.73D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58525821817     IErMin=11 ErrMin= 4.73D-07
 ErrMax= 4.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05 0.290D-02-0.153D-01-0.161D-01-0.282D-02 0.133D+00
 Coeff-Com:  0.688D-01-0.158D+00-0.163D+00 0.351D+00 0.801D+00
 Coeff:      0.282D-05 0.290D-02-0.153D-01-0.161D-01-0.282D-02 0.133D+00
 Coeff:      0.688D-01-0.158D+00-0.163D+00 0.351D+00 0.801D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=2.17D-04 DE=-1.23D-08 OVMax= 7.16D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  9.96D-01  1.06D+00  9.60D-01  7.40D-01  1.88D+00
                    CP:  3.00D+00  2.99D+00  3.00D+00  3.00D+00  1.25D+00
                    CP:  1.28D+00
 E= -2747.58525821936     Delta-E=       -0.000000001183 Rises=F Damp=F
 DIIS: error= 4.19D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58525821936     IErMin=12 ErrMin= 4.19D-07
 ErrMax= 4.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.723D-05 0.228D-02-0.100D-01-0.112D-01-0.149D-01 0.659D-01
 Coeff-Com:  0.630D-01-0.453D-01-0.124D+00 0.417D-01 0.291D+00 0.742D+00
 Coeff:     -0.723D-05 0.228D-02-0.100D-01-0.112D-01-0.149D-01 0.659D-01
 Coeff:      0.630D-01-0.453D-01-0.124D+00 0.417D-01 0.291D+00 0.742D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=4.97D-05 DE=-1.18D-09 OVMax= 6.57D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  9.96D-01  1.06D+00  9.61D-01  7.44D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.27D+00
                    CP:  1.35D+00  1.23D+00
 E= -2747.58525821965     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 3.73D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58525821965     IErMin=13 ErrMin= 3.73D-07
 ErrMax= 3.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 2.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-05-0.225D-03 0.167D-02 0.172D-02-0.319D-02-0.175D-01
 Coeff-Com: -0.741D-02 0.348D-01 0.116D-01-0.803D-01-0.141D+00 0.189D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.239D-05-0.225D-03 0.167D-02 0.172D-02-0.319D-02-0.175D-01
 Coeff:     -0.741D-02 0.348D-01 0.116D-01-0.803D-01-0.141D+00 0.189D+00
 Coeff:      0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=5.09D-05 DE=-2.96D-10 OVMax= 7.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  9.96D-01  1.06D+00  9.61D-01  7.47D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.42D+00  1.40D+00  1.64D+00
 E= -2747.58525821981     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 3.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58525821981     IErMin=14 ErrMin= 3.42D-07
 ErrMax= 3.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-05-0.136D-02 0.611D-02 0.680D-02 0.760D-02-0.429D-01
 Coeff-Com: -0.376D-01 0.358D-01 0.736D-01-0.463D-01-0.206D+00-0.354D+00
 Coeff-Com:  0.279D+00 0.128D+01
 Coeff:      0.330D-05-0.136D-02 0.611D-02 0.680D-02 0.760D-02-0.429D-01
 Coeff:     -0.376D-01 0.358D-01 0.736D-01-0.463D-01-0.206D+00-0.354D+00
 Coeff:      0.279D+00 0.128D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=6.16D-05 DE=-1.54D-10 OVMax= 1.05D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.16D-08    CP:  9.96D-01  1.06D+00  9.61D-01  7.49D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.51D+00  1.54D+00  2.29D+00  2.23D+00
 E= -2747.58525822015     Delta-E=       -0.000000000343 Rises=F Damp=F
 DIIS: error= 2.74D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58525822015     IErMin=15 ErrMin= 2.74D-07
 ErrMax= 2.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 8.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-05-0.135D-03-0.162D-03-0.174D-03 0.681D-02 0.505D-02
 Coeff-Com:  0.203D-02-0.331D-01 0.888D-02 0.807D-01 0.104D+00-0.334D+00
 Coeff-Com: -0.113D+01 0.385D+00 0.190D+01
 Coeff:      0.379D-05-0.135D-03-0.162D-03-0.174D-03 0.681D-02 0.505D-02
 Coeff:      0.203D-02-0.331D-01 0.888D-02 0.807D-01 0.104D+00-0.334D+00
 Coeff:     -0.113D+01 0.385D+00 0.190D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.47D-07 MaxDP=1.04D-04 DE=-3.43D-10 OVMax= 2.04D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  9.96D-01  1.06D+00  9.60D-01  7.52D-01  1.88D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.34D+00
                    CP:  1.65D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58525822051     Delta-E=       -0.000000000357 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58525822051     IErMin=16 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 5.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05 0.109D-02-0.499D-02-0.563D-02-0.447D-02 0.336D-01
 Coeff-Com:  0.343D-01-0.368D-01-0.577D-01 0.501D-01 0.186D+00 0.225D+00
 Coeff-Com: -0.416D+00-0.960D+00 0.343D+00 0.161D+01
 Coeff:     -0.212D-05 0.109D-02-0.499D-02-0.563D-02-0.447D-02 0.336D-01
 Coeff:      0.343D-01-0.368D-01-0.577D-01 0.501D-01 0.186D+00 0.225D+00
 Coeff:     -0.416D+00-0.960D+00 0.343D+00 0.161D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.10D-07 MaxDP=1.01D-04 DE=-3.57D-10 OVMax= 1.94D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  9.96D-01  1.06D+00  9.59D-01  7.54D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  1.76D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00
 E= -2747.58525822058     Delta-E=       -0.000000000077 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58525822058     IErMin=17 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-12 BMatP= 2.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-06-0.701D-04 0.442D-03 0.450D-03-0.352D-03-0.495D-02
 Coeff-Com: -0.101D-02 0.671D-02 0.383D-02-0.163D-01-0.303D-01 0.306D-01
 Coeff-Com:  0.202D+00 0.332D-01-0.318D+00-0.156D+00 0.125D+01
 Coeff:     -0.381D-06-0.701D-04 0.442D-03 0.450D-03-0.352D-03-0.495D-02
 Coeff:     -0.101D-02 0.671D-02 0.383D-02-0.163D-01-0.303D-01 0.306D-01
 Coeff:      0.202D+00 0.332D-01-0.318D+00-0.156D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=2.60D-05 DE=-7.73D-11 OVMax= 3.38D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.10D-08    CP:  9.96D-01  1.06D+00  9.58D-01  7.54D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.77D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  1.26D+00
 E= -2747.58525822068     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.70D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58525822068     IErMin=18 ErrMin= 1.70D-08
 ErrMax= 1.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-13 BMatP= 2.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.316D-06-0.234D-03 0.111D-02 0.121D-02 0.920D-03-0.847D-02
 Coeff-Com: -0.623D-02 0.855D-02 0.126D-01-0.145D-01-0.444D-01-0.361D-01
 Coeff-Com:  0.135D+00 0.197D+00-0.150D+00-0.359D+00 0.319D+00 0.943D+00
 Coeff:      0.316D-06-0.234D-03 0.111D-02 0.121D-02 0.920D-03-0.847D-02
 Coeff:     -0.623D-02 0.855D-02 0.126D-01-0.145D-01-0.444D-01-0.361D-01
 Coeff:      0.135D+00 0.197D+00-0.150D+00-0.359D+00 0.319D+00 0.943D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.80D-08 MaxDP=4.73D-06 DE=-9.46D-11 OVMax= 7.63D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  9.96D-01  1.06D+00  9.58D-01  7.54D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.77D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.98D+00  1.32D+00  1.41D+00
 E= -2747.58525822063     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58525822068     IErMin=19 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-13 BMatP= 7.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-06-0.348D-04 0.133D-03 0.149D-03 0.363D-03-0.625D-03
 Coeff-Com: -0.107D-02-0.589D-04 0.192D-02 0.111D-02-0.162D-02-0.176D-01
 Coeff-Com: -0.261D-01 0.327D-01 0.601D-01-0.341D-01-0.303D+00 0.216D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.186D-06-0.348D-04 0.133D-03 0.149D-03 0.363D-03-0.625D-03
 Coeff:     -0.107D-02-0.589D-04 0.192D-02 0.111D-02-0.162D-02-0.176D-01
 Coeff:     -0.261D-01 0.327D-01 0.601D-01-0.341D-01-0.303D+00 0.216D+00
 Coeff:      0.107D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.68D-08 MaxDP=2.31D-06 DE= 4.73D-11 OVMax= 5.33D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.93D-09    CP:  9.96D-01  1.06D+00  9.58D-01  7.54D-01  1.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.38D+00
                    CP:  1.77D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.35D+00  1.58D+00  1.50D+00
 E= -2747.58525822073     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58525822073     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.813D-07 0.758D-04-0.361D-03-0.387D-03-0.287D-03 0.294D-02
 Coeff-Com:  0.180D-02-0.282D-02-0.414D-02 0.518D-02 0.151D-01 0.104D-01
 Coeff-Com: -0.504D-01-0.651D-01 0.594D-01 0.122D+00-0.140D+00-0.309D+00
 Coeff-Com:  0.109D+00 0.125D+01
 Coeff:     -0.813D-07 0.758D-04-0.361D-03-0.387D-03-0.287D-03 0.294D-02
 Coeff:      0.180D-02-0.282D-02-0.414D-02 0.518D-02 0.151D-01 0.104D-01
 Coeff:     -0.504D-01-0.651D-01 0.594D-01 0.122D+00-0.140D+00-0.309D+00
 Coeff:      0.109D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=1.73D-06 DE=-1.02D-10 OVMax= 4.66D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58525822074     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 9.71D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58525822074     IErMin=20 ErrMin= 9.71D-09
 ErrMax= 9.71D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-14 BMatP= 1.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.638D-05-0.228D-04-0.230D-04-0.110D-03 0.755D-04 0.180D-03
 Coeff-Com:  0.223D-03-0.436D-03-0.516D-03-0.285D-03 0.523D-02 0.102D-01
 Coeff-Com: -0.425D-02-0.236D-01 0.848D-03 0.112D+00-0.584D-01-0.370D+00
 Coeff-Com: -0.114D+00 0.144D+01
 Coeff:      0.638D-05-0.228D-04-0.230D-04-0.110D-03 0.755D-04 0.180D-03
 Coeff:      0.223D-03-0.436D-03-0.516D-03-0.285D-03 0.523D-02 0.102D-01
 Coeff:     -0.425D-02-0.236D-01 0.848D-03 0.112D+00-0.584D-01-0.370D+00
 Coeff:     -0.114D+00 0.144D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.14D-08 MaxDP=2.33D-06 DE=-4.55D-12 OVMax= 4.34D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.86D-09    CP:  1.00D+00
 E= -2747.58525822066     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 7.35D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58525822074     IErMin=20 ErrMin= 7.35D-09
 ErrMax= 7.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-14 BMatP= 6.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.13D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.17D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.23D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.45D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.45D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.132D-04 0.916D-04-0.340D-03-0.753D-03 0.109D-02 0.765D-02
 Coeff-Com:  0.538D-02-0.129D-01-0.168D-01 0.410D-01 0.731D-01-0.505D-01
 Coeff-Com: -0.490D+00-0.129D-01 0.146D+01
 Coeff:     -0.132D-04 0.916D-04-0.340D-03-0.753D-03 0.109D-02 0.765D-02
 Coeff:      0.538D-02-0.129D-01-0.168D-01 0.410D-01 0.731D-01-0.505D-01
 Coeff:     -0.490D+00-0.129D-01 0.146D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.37D-09 MaxDP=1.73D-06 DE= 7.55D-11 OVMax= 4.27D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.96D-09    CP:  1.00D+00  1.64D+00
 E= -2747.58525822067     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 4.97D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58525822074     IErMin=16 ErrMin= 4.97D-09
 ErrMax= 4.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-14 BMatP= 3.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.20D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.980D-04-0.199D-03-0.292D-03-0.263D-02-0.494D-02 0.115D-02
 Coeff-Com:  0.129D-01 0.257D-02-0.641D-01 0.340D-01 0.273D+00 0.133D+00
 Coeff-Com: -0.117D+01-0.185D+00 0.197D+01
 Coeff:      0.980D-04-0.199D-03-0.292D-03-0.263D-02-0.494D-02 0.115D-02
 Coeff:      0.129D-01 0.257D-02-0.641D-01 0.340D-01 0.273D+00 0.133D+00
 Coeff:     -0.117D+01-0.185D+00 0.197D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.25D-09 MaxDP=1.50D-06 DE=-8.19D-12 OVMax= 5.31D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.21D-09    CP:  1.00D+00  2.23D+00  2.67D+00
 E= -2747.58525822066     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 1.87D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58525822074     IErMin=16 ErrMin= 1.87D-09
 ErrMax= 1.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-15 BMatP= 1.87D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.45D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.875D-05 0.302D-03 0.546D-03-0.161D-02-0.500D-02 0.467D-02
 Coeff-Com:  0.112D-01-0.329D-01-0.561D-01 0.611D-01 0.315D+00-0.187D+00
 Coeff-Com: -0.634D+00 0.269D+00 0.125D+01
 Coeff:      0.875D-05 0.302D-03 0.546D-03-0.161D-02-0.500D-02 0.467D-02
 Coeff:      0.112D-01-0.329D-01-0.561D-01 0.611D-01 0.315D+00-0.187D+00
 Coeff:     -0.634D+00 0.269D+00 0.125D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.04D-09 MaxDP=3.78D-07 DE= 1.00D-11 OVMax= 2.42D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58525822     A.U. after   24 cycles
            NFock= 24  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141974245D+03 PE=-9.649632544778D+03 EE= 2.591667967337D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 03:36:29 2021, MaxMem=  4294967296 cpu:      3408.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13143621D+03


 **** Warning!!: The largest beta MO coefficient is  0.13067526D+03

 Leave Link  801 at Thu Jul 22 03:36:29 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 03:36:31 2021, MaxMem=  4294967296 cpu:        23.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 03:36:31 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 03:41:02 2021, MaxMem=  4294967296 cpu:      4310.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.22D+00 5.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-03 6.22D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-05 7.71D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-07 3.81D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.63D-09 4.56D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.36D-13 2.36D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-15 3.53D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-15 2.59D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-15 2.03D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 03:59:15 2021, MaxMem=  4294967296 cpu:     17464.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 03:59:26 2021, MaxMem=  4294967296 cpu:       157.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 03:59:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 04:03:02 2021, MaxMem=  4294967296 cpu:      3458.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.71082541D-01-6.47844510D+00-2.67759860D+00
 Polarizability= 1.71944421D+02-3.01435400D+00 1.53823707D+02
                 4.07065357D+00 2.22910913D+00 1.39699610D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000016654    0.000000429   -0.000012450
      2        6          -0.000021426   -0.000011990   -0.000015785
      3        1          -0.000194347    0.000066089    0.000002949
      4        1          -0.000001033    0.000010515   -0.000009470
      5        1          -0.000014779    0.000026066    0.000028910
      6        7          -0.000015433   -0.000042518    0.000033691
      7        1           0.000004042    0.000002427   -0.000018507
      8        1          -0.000026171   -0.000020869    0.000000197
      9        6          -0.000028270    0.000018043    0.000002760
     10        1          -0.000000357    0.000045908   -0.000005749
     11        8          -0.000001861   -0.000010102   -0.000003730
     12        1           0.000038084   -0.000063987   -0.000054721
     13        8          -0.000026593   -0.000022400   -0.000047707
     14        1          -0.000015632    0.000011463    0.000015103
     15        6           0.000002993    0.000019178    0.000007850
     16        7           0.000136251    0.000055181   -0.000010102
     17        1          -0.000002569    0.000012565    0.000009719
     18        1          -0.000013395    0.000025486   -0.000015188
     19        8          -0.000008594    0.000016688    0.000029847
     20        6          -0.000035429   -0.000009789    0.000025063
     21        1           0.000004054    0.000007994    0.000019468
     22        6           0.000011897   -0.000000692   -0.000005896
     23        1           0.000150884   -0.000074596   -0.000057322
     24        8          -0.000006092    0.000012252    0.000009118
     25        1           0.000022894   -0.000024926    0.000017081
     26        1          -0.000013030    0.000006123    0.000029288
     27       29           0.000024947   -0.000025859    0.000036743
     28       17           0.000012310   -0.000028679   -0.000011159
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000194347 RMS     0.000039567
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 04:03:02 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000488403 RMS     0.000086970
 Search for a local minimum.
 Step number  24 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .86970D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.56D-05 DEPred=-4.01D-05 R= 3.90D-01
 Trust test= 3.90D-01 RLast= 1.17D-01 DXMaxT set to 5.30D-02
 ITU=  0  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1  0
 ITU=  1  0 -1  0
     Eigenvalues ---    0.00077   0.00208   0.00248   0.00272   0.00293
     Eigenvalues ---    0.00416   0.00705   0.01231   0.01240   0.01363
     Eigenvalues ---    0.01582   0.02102   0.02539   0.03281   0.03496
     Eigenvalues ---    0.03747   0.03920   0.04491   0.04588   0.04665
     Eigenvalues ---    0.04777   0.04818   0.04855   0.04899   0.04959
     Eigenvalues ---    0.05246   0.05496   0.05700   0.05901   0.05939
     Eigenvalues ---    0.06210   0.07012   0.07423   0.08364   0.09394
     Eigenvalues ---    0.10446   0.12292   0.12655   0.13334   0.13452
     Eigenvalues ---    0.14184   0.14423   0.16604   0.16794   0.16899
     Eigenvalues ---    0.17313   0.17677   0.18789   0.20844   0.23522
     Eigenvalues ---    0.24280   0.24787   0.26489   0.29129   0.31065
     Eigenvalues ---    0.31560   0.34022   0.34545   0.36213   0.36253
     Eigenvalues ---    0.36299   0.36446   0.36481   0.36659   0.36900
     Eigenvalues ---    0.37078   0.38466   0.47473   0.47600   0.47708
     Eigenvalues ---    0.47893   0.49949   0.51518   0.55720   0.56124
     Eigenvalues ---    0.83061   0.85680   0.93032
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23
 RFO step:  Lambda=-2.13941500D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.56D-05 SmlDif=  1.00D-05
 RMS Error=  0.2108191448D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.75098    0.24902
 Iteration  1 RMS(Cart)=  0.00596939 RMS(Int)=  0.00001456
 Iteration  2 RMS(Cart)=  0.00002188 RMS(Int)=  0.00000101
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000101
 ITry= 1 IFail=0 DXMaxC= 2.54D-02 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88941   0.00015   0.00011   0.00000   0.00012   2.88953
    R2        2.05113  -0.00011  -0.00006  -0.00002  -0.00008   2.05106
    R3        2.04975   0.00000  -0.00001   0.00004   0.00003   2.04977
    R4        2.04934   0.00000  -0.00003   0.00007   0.00004   2.04938
    R5        2.78649   0.00022   0.00021   0.00001   0.00022   2.78671
    R6        2.87011   0.00007   0.00017  -0.00010   0.00007   2.87019
    R7        2.05294  -0.00003   0.00010  -0.00015  -0.00005   2.05288
    R8        1.90937  -0.00001  -0.00002  -0.00004  -0.00006   1.90931
    R9        1.90852  -0.00002   0.00002  -0.00008  -0.00006   1.90846
   R10        3.88573   0.00024   0.00024   0.00005   0.00028   3.88601
   R11        2.48234   0.00000   0.00008   0.00002   0.00009   2.48244
   R12        2.28667  -0.00001  -0.00003  -0.00002  -0.00005   2.28662
   R13        1.81281  -0.00006  -0.00002  -0.00005  -0.00007   1.81274
   R14        2.05150   0.00000   0.00001  -0.00002  -0.00001   2.05148
   R15        2.04970   0.00000  -0.00002   0.00003   0.00001   2.04970
   R16        2.88816   0.00001  -0.00017   0.00013  -0.00004   2.88812
   R17        2.04880   0.00000   0.00000   0.00002   0.00002   2.04882
   R18        1.90823  -0.00001  -0.00002   0.00002  -0.00001   1.90822
   R19        2.77881  -0.00006  -0.00015   0.00001  -0.00014   2.77866
   R20        1.90984  -0.00009  -0.00017   0.00014  -0.00004   1.90981
   R21        3.93738   0.00015  -0.00081   0.00052  -0.00029   3.93709
   R22        2.30408  -0.00002  -0.00002   0.00002   0.00000   2.30408
   R23        3.80994   0.00000  -0.00003   0.00077   0.00074   3.81068
   R24        2.85695  -0.00006  -0.00003  -0.00003  -0.00005   2.85689
   R25        2.05249  -0.00002   0.00010  -0.00013  -0.00003   2.05245
   R26        2.46070  -0.00003   0.00002  -0.00006  -0.00005   2.46066
   R27        1.81493  -0.00001   0.00003  -0.00004  -0.00001   1.81492
   R28        4.31697   0.00002  -0.00012  -0.00010  -0.00021   4.31676
    A1        1.94483   0.00023   0.00065  -0.00019   0.00045   1.94528
    A2        1.90528  -0.00004  -0.00035   0.00023  -0.00012   1.90516
    A3        1.94216   0.00001   0.00030  -0.00047  -0.00017   1.94199
    A4        1.90194  -0.00007   0.00014  -0.00009   0.00005   1.90199
    A5        1.89002  -0.00012  -0.00064   0.00075   0.00011   1.89013
    A6        1.87803  -0.00003  -0.00012  -0.00022  -0.00034   1.87769
    A7        1.94900   0.00016   0.00031   0.00023   0.00055   1.94954
    A8        1.92546   0.00003   0.00090  -0.00059   0.00031   1.92577
    A9        1.89899  -0.00011  -0.00046  -0.00015  -0.00061   1.89838
   A10        1.90419  -0.00003   0.00013   0.00016   0.00029   1.90448
   A11        1.90493  -0.00007  -0.00052   0.00015  -0.00037   1.90455
   A12        1.87989   0.00002  -0.00040   0.00020  -0.00021   1.87969
   A13        1.91584  -0.00017  -0.00048   0.00007  -0.00041   1.91543
   A14        1.91641  -0.00011   0.00048  -0.00048   0.00000   1.91641
   A15        2.02318   0.00049   0.00034   0.00007   0.00041   2.02359
   A16        1.84914   0.00006   0.00000   0.00007   0.00007   1.84920
   A17        1.78230  -0.00020  -0.00036   0.00060   0.00024   1.78254
   A18        1.96428  -0.00011  -0.00010  -0.00024  -0.00034   1.96394
   A19        2.05631   0.00007  -0.00001  -0.00005  -0.00006   2.05625
   A20        2.14602   0.00003   0.00018   0.00004   0.00022   2.14624
   A21        2.08058  -0.00010  -0.00015   0.00000  -0.00015   2.08042
   A22        1.98768   0.00004   0.00029  -0.00022   0.00007   1.98775
   A23        1.90243   0.00000   0.00022  -0.00027  -0.00005   1.90238
   A24        1.93860  -0.00001  -0.00044   0.00073   0.00028   1.93889
   A25        1.89613   0.00000   0.00010  -0.00004   0.00006   1.89619
   A26        1.90383   0.00000   0.00014  -0.00030  -0.00016   1.90367
   A27        1.88268  -0.00001   0.00016  -0.00022  -0.00006   1.88262
   A28        1.93900   0.00001  -0.00015   0.00008  -0.00008   1.93893
   A29        1.91755  -0.00003   0.00022  -0.00004   0.00018   1.91773
   A30        1.84871   0.00003   0.00025  -0.00004   0.00021   1.84892
   A31        1.96106   0.00001   0.00075   0.00119   0.00193   1.96299
   A32        1.91632  -0.00006   0.00015  -0.00049  -0.00034   1.91598
   A33        1.93505   0.00004   0.00042  -0.00044  -0.00002   1.93503
   A34        1.88261   0.00002  -0.00185  -0.00019  -0.00204   1.88058
   A35        2.03197   0.00006  -0.00003  -0.00001  -0.00005   2.03192
   A36        1.94261   0.00000  -0.00014   0.00027   0.00013   1.94274
   A37        1.91941   0.00003  -0.00013   0.00061   0.00048   1.91989
   A38        1.90982  -0.00002   0.00018  -0.00045  -0.00027   1.90956
   A39        1.86665  -0.00002   0.00005  -0.00056  -0.00051   1.86614
   A40        1.92767   0.00002   0.00004   0.00010   0.00014   1.92781
   A41        1.89682  -0.00001  -0.00001   0.00003   0.00003   1.89684
   A42        2.11673   0.00000   0.00005  -0.00031  -0.00026   2.11647
   A43        2.07481   0.00003   0.00003   0.00012   0.00016   2.07497
   A44        2.09114  -0.00003  -0.00007   0.00019   0.00011   2.09125
   A45        1.98734  -0.00005  -0.00007  -0.00012  -0.00018   1.98716
   A46        1.71422   0.00032  -0.00051   0.00036  -0.00015   1.71407
   A47        1.60979  -0.00025   0.00003   0.00000   0.00003   1.60981
   A48        1.39012  -0.00008   0.00008  -0.00058  -0.00050   1.38962
   A49        2.64942  -0.00008   0.00266   0.00289   0.00555   2.65497
   A50        1.63004   0.00003  -0.00052  -0.00034  -0.00086   1.62918
   A51        3.10434   0.00024  -0.00043  -0.00022  -0.00065   3.10369
   A52        3.28706  -0.00004  -0.00130  -0.00037  -0.00166   3.28540
    D1        1.05986   0.00008   0.00156   0.00348   0.00504   1.06490
    D2       -1.06088  -0.00001   0.00056   0.00353   0.00408  -1.05679
    D3       -3.11958   0.00001   0.00080   0.00372   0.00452  -3.11506
    D4       -1.04168   0.00005   0.00121   0.00356   0.00477  -1.03691
    D5        3.12076  -0.00004   0.00020   0.00361   0.00381   3.12457
    D6        1.06206  -0.00002   0.00045   0.00380   0.00425   1.06631
    D7       -3.11192   0.00010   0.00140   0.00398   0.00537  -3.10655
    D8        1.05052   0.00001   0.00039   0.00402   0.00442   1.05494
    D9       -1.00818   0.00003   0.00064   0.00421   0.00485  -1.00333
   D10        2.32777  -0.00011  -0.00833   0.00069  -0.00764   2.32013
   D11        0.30167  -0.00003  -0.00832   0.00084  -0.00748   0.29419
   D12       -1.94819  -0.00019  -0.00892   0.00155  -0.00736  -1.95555
   D13       -1.82241   0.00001  -0.00690   0.00021  -0.00669  -1.82910
   D14        2.43468   0.00009  -0.00689   0.00036  -0.00653   2.42815
   D15        0.18482  -0.00007  -0.00749   0.00107  -0.00641   0.17841
   D16        0.22751  -0.00002  -0.00761   0.00063  -0.00698   0.22052
   D17       -1.79859   0.00006  -0.00760   0.00078  -0.00683  -1.80542
   D18        2.23473  -0.00010  -0.00819   0.00149  -0.00671   2.22802
   D19       -1.21574   0.00006   0.00340  -0.00174   0.00166  -1.21408
   D20        1.90033   0.00009   0.00433  -0.00225   0.00208   1.90241
   D21        2.92032  -0.00013   0.00234  -0.00176   0.00058   2.92090
   D22       -0.24679  -0.00010   0.00327  -0.00227   0.00100  -0.24579
   D23        0.85466  -0.00004   0.00312  -0.00214   0.00098   0.85564
   D24       -2.31245  -0.00001   0.00404  -0.00265   0.00140  -2.31105
   D25        1.67372   0.00017   0.00387  -0.00046   0.00341   1.67713
   D26       -1.92628   0.00011   0.00656   0.00280   0.00936  -1.91692
   D27       -2.52774   0.00008   0.00321   0.00007   0.00328  -2.52446
   D28        0.15545   0.00002   0.00590   0.00333   0.00923   0.16468
   D29       -0.55260  -0.00001   0.00297   0.00038   0.00335  -0.54925
   D30        2.13058  -0.00007   0.00566   0.00364   0.00930   2.13988
   D31       -0.07646  -0.00002  -0.00013  -0.00069  -0.00082  -0.07728
   D32        3.08966  -0.00005  -0.00102  -0.00021  -0.00123   3.08843
   D33        0.98152  -0.00001  -0.00064   0.00075   0.00011   0.98164
   D34       -1.08390   0.00000  -0.00054   0.00089   0.00035  -1.08354
   D35        3.11696   0.00000  -0.00056   0.00076   0.00019   3.11715
   D36       -1.11577  -0.00001  -0.00073   0.00083   0.00010  -1.11567
   D37        3.10200   0.00000  -0.00063   0.00097   0.00034   3.10234
   D38        1.01967   0.00000  -0.00065   0.00084   0.00018   1.01985
   D39        3.09428  -0.00001  -0.00092   0.00125   0.00033   3.09460
   D40        1.02886   0.00000  -0.00082   0.00139   0.00057   1.02943
   D41       -1.05347   0.00000  -0.00084   0.00125   0.00041  -1.05306
   D42        0.48248   0.00000   0.00029   0.00510   0.00539   0.48787
   D43        2.57937   0.00002   0.00009   0.00565   0.00573   2.58511
   D44       -1.64262   0.00001   0.00013   0.00542   0.00555  -1.63707
   D45        2.50900  -0.00002   0.00080   0.00474   0.00555   2.51455
   D46       -1.67729   0.00000   0.00060   0.00529   0.00589  -1.67140
   D47        0.38390  -0.00001   0.00064   0.00506   0.00570   0.38961
   D48       -1.69565  -0.00001  -0.00113   0.00393   0.00280  -1.69286
   D49        0.40124   0.00001  -0.00133   0.00447   0.00314   0.40438
   D50        2.46243   0.00000  -0.00129   0.00424   0.00295   2.46538
   D51        0.81504  -0.00003  -0.00153  -0.00434  -0.00587   0.80918
   D52       -2.47201   0.00001  -0.00024  -0.00397  -0.00421  -2.47622
   D53       -1.11618  -0.00004  -0.00287  -0.00757  -0.01044  -1.12661
   D54        2.96835  -0.00004  -0.00038  -0.00386  -0.00424   2.96411
   D55       -0.31871   0.00000   0.00091  -0.00349  -0.00257  -0.32129
   D56        1.03712  -0.00005  -0.00171  -0.00709  -0.00880   1.02832
   D57       -1.21613  -0.00008  -0.00111  -0.00484  -0.00595  -1.22207
   D58        1.78000  -0.00004   0.00018  -0.00447  -0.00428   1.77572
   D59        3.13583  -0.00009  -0.00245  -0.00806  -0.01051   3.12532
   D60        0.04521   0.00001  -0.00054   0.00061   0.00007   0.04529
   D61       -3.13062   0.00001  -0.00027   0.00068   0.00041  -3.13021
   D62        0.15803  -0.00001  -0.00026   0.00166   0.00141   0.15944
   D63       -2.50277   0.00006  -0.00316  -0.00157  -0.00473  -2.50750
   D64        1.80146  -0.00001   0.00115  -0.00317  -0.00202   1.79943
   D65       -1.30558  -0.00001   0.00087  -0.00324  -0.00237  -1.30795
   D66       -0.31023  -0.00001   0.00136  -0.00351  -0.00215  -0.31238
   D67        2.86592  -0.00001   0.00109  -0.00358  -0.00249   2.86343
   D68       -2.39147  -0.00002   0.00129  -0.00334  -0.00205  -2.39352
   D69        0.78468  -0.00002   0.00102  -0.00341  -0.00239   0.78229
   D70        3.09338   0.00000   0.00096  -0.00163  -0.00067   3.09271
   D71       -0.08194   0.00000   0.00123  -0.00157  -0.00034  -0.08228
         Item               Value     Threshold  Converged?
 Maximum Force            0.000488     0.000450     NO 
 RMS     Force            0.000087     0.000300     YES
 Maximum Displacement     0.025414     0.001800     NO 
 RMS     Displacement     0.005974     0.001200     NO 
 Predicted change in Energy=-2.261693D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 04:03:03 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.056177    1.978477    0.812329
      2          6           0       -2.751130    0.505872    0.535842
      3          1           0       -2.211954    2.612740    0.561270
      4          1           0       -3.289741    2.102190    1.864328
      5          1           0       -3.916110    2.315508    0.243968
      6          7           0       -1.612440    0.024619    1.339843
      7          1           0       -1.846502   -0.860192    1.767811
      8          1           0       -1.437272    0.663797    2.101878
      9          6           0       -2.443356    0.298004   -0.936887
     10          1           0       -3.630961   -0.084392    0.775876
     11          8           0       -3.430552    0.428190   -1.793725
     12          1           0       -4.283717    0.581811   -1.383007
     13          8           0       -1.333824    0.045698   -1.348525
     14          1           0        3.141842    0.087530    1.806448
     15          6           0        3.439889    0.981201    1.266962
     16          7           0        1.101735    1.366250    0.548582
     17          1           0        3.419229    1.826863    1.945864
     18          1           0        1.074920    1.691108    1.504311
     19          8           0        1.662583   -0.718798   -0.945086
     20          6           0        2.496675    1.257264    0.096526
     21          1           0        4.460623    0.854803    0.924048
     22          6           0        2.550926    0.114647   -0.891924
     23          1           0        0.619426    2.067450    0.003546
     24          8           0        3.579853   -0.011569   -1.679897
     25          1           0        2.804507    2.168539   -0.407908
     26          1           0        4.214266    0.705921   -1.608285
     27         29           0        0.095435   -0.440028    0.292944
     28         17           0       -0.169380   -2.675991    0.678305
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529073   0.000000
     3  H    1.085373   2.174914   0.000000
     4  H    1.084694   2.145508   1.766422   0.000000
     5  H    1.084486   2.171900   1.758743   1.750260   0.000000
     6  N    2.486003   1.474665   2.768387   2.721162   3.428704
     7  H    3.230217   2.049934   3.694666   3.296659   4.085394
     8  H    2.451974   2.050276   2.602304   2.357338   3.510643
     9  C    2.501858   1.518837   2.766952   3.437769   2.762923
    10  H    2.141759   1.086338   3.055186   2.466232   2.474622
    11  O    3.055334   2.427866   3.435585   4.025352   2.819562
    12  H    2.876983   2.456944   3.492433   3.720851   2.405803
    13  O    3.372154   2.402365   3.317851   4.286863   3.788968
    14  H    6.555867   6.042895   6.048991   6.739990   7.564385
    15  C    6.587877   6.252135   5.924799   6.848458   7.545702
    16  N    4.211012   3.947782   3.540400   4.643044   5.115922
    17  H    6.575620   6.465796   5.851917   6.715112   7.546021
    18  H    4.198497   4.120846   3.541507   4.398734   5.185433
    19  O    5.712310   4.813920   5.327315   6.354234   6.460857
    20  C    5.645058   5.319497   4.921837   6.109143   6.501187
    21  H    7.601145   7.230618   6.909792   7.906215   8.530289
    22  C    6.149629   5.504849   5.571109   6.757265   6.925070
    23  H    3.764586   3.752668   2.936854   4.329585   4.548673
    24  O    7.362634   6.727451   6.742022   8.013790   8.081214
    25  H    5.989384   5.875393   5.128499   6.504408   6.753758
    26  H    7.767760   7.290682   7.045511   8.385626   8.492622
    27  Cu   4.006443   3.009429   3.836071   4.515699   4.867019
    28  Cl   5.478652   4.099998   5.670669   5.828749   6.256333
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010362   0.000000
     8  H    1.009916   1.612952   0.000000
     9  C    2.438987   3.002173   3.221816   0.000000
    10  H    2.098659   2.184055   2.670270   2.119006   0.000000
    11  O    3.645223   4.105324   4.382283   1.313650   2.627880
    12  H    3.854880   4.236396   4.500378   1.914811   2.351743
    13  O    2.702850   3.285579   3.506855   1.210027   3.131588
    14  H    4.777539   5.077721   4.624679   6.226124   6.852920
    15  C    5.142605   5.620276   4.958279   6.319515   7.167536
    16  N    3.129348   3.890459   3.058224   3.989416   4.955244
    17  H    5.378945   5.914381   4.996266   6.709513   7.397767
    18  H    3.166408   3.887579   2.779130   4.503159   5.082158
    19  O    4.061938   4.437733   4.561213   4.229974   5.602302
    20  C    4.466551   5.112729   4.455287   5.137317   6.309475
    21  H    6.143630   6.590369   6.017386   7.172031   8.147256
    22  C    4.724670   5.230857   5.016985   4.997848   6.406005
    23  H    3.307579   4.214798   3.256263   3.660053   4.826252
    24  O    6.006668   6.484766   6.318979   6.076755   7.617872
    25  H    5.211570   5.961448   5.153249   5.596319   6.920427
    26  H    6.565526   7.112218   6.760693   6.703812   8.237500
    27  Cu   2.056388   2.474448   2.615314   2.915928   3.774352
    28  Cl   3.132626   2.701275   3.845555   4.077310   4.325327
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959260   0.000000
    13  O    2.177331   2.998413   0.000000
    14  H    7.501578   8.096659   5.476057   0.000000
    15  C    7.541657   8.175325   5.523067   1.085598   0.000000
    16  N    5.187291   5.774901   3.357800   2.716503   2.476145
    17  H    7.928450   8.483333   6.051204   1.766822   1.084657
    18  H    5.724620   6.187256   4.080208   2.633423   2.480601
    19  O    5.289214   6.102609   3.118600   3.226347   3.307865
    20  C    6.276339   6.972730   4.269518   2.169874   1.528328
    21  H    8.356969   9.047680   6.276532   1.762532   1.084188
    22  C    6.057197   6.868169   3.912099   2.762450   2.490373
    23  H    4.724371   5.307586   3.119418   3.678739   3.275846
    24  O    7.025107   7.891514   4.925171   3.515150   3.112742
    25  H    6.620066   7.328810   4.745208   3.057412   2.149110
    26  H    7.652108   8.501874   5.593270   3.632203   2.990398
    27  Cu   4.188147   4.798953   2.230052   3.442327   3.762177
    28  Cl   5.136352   5.638267   3.587696   4.458021   5.171884
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745058   0.000000
    18  H    1.009787   2.389391   0.000000
    19  O    2.625456   4.233650   3.486049   0.000000
    20  C    1.470404   2.143736   2.047307   2.384425   0.000000
    21  H    3.418286   1.753143   3.535406   3.714688   2.168839
    22  C    2.396188   3.426176   3.225796   1.219266   1.511803
    23  H    1.010627   3.416047   1.612886   3.122700   2.046731
    24  O    3.606324   4.068388   4.394654   2.171646   2.436984
    25  H    2.111391   2.456598   2.622212   3.151074   1.086111
    26  H    3.843950   3.810587   4.529275   2.996789   2.482031
    27  Cu   2.083419   4.349546   2.639800   2.016527   2.947089
    28  Cl   4.239372   5.895805   4.615422   3.134021   4.787150
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.737248   0.000000
    23  H    4.131904   2.888944   0.000000
    24  O    2.882167   1.302124   3.990042   0.000000
    25  H    2.498545   2.125335   2.225779   2.640453   0.000000
    26  H    2.548640   1.905119   4.168289   0.960417   2.359570
    27  Cu   4.596710   2.782267   2.577939   4.027015   3.825558
    28  Cl   5.827848   4.201588   4.855692   5.168850   5.787343
                   26         27         28
    26  H    0.000000
    27  Cu   4.678957   0.000000
    28  Cl   5.990173   2.284329   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.05D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.130885   -1.869766   -0.837551
      2          6           0       -2.776968   -0.420275   -0.503213
      3          1           0       -2.303799   -2.539611   -0.624780
      4          1           0       -3.380811   -1.941346   -1.890629
      5          1           0       -3.993969   -2.204326   -0.272516
      6          7           0       -1.633638    0.059850   -1.301283
      7          1           0       -1.845250    0.968825   -1.688344
      8          1           0       -1.487574   -0.551314   -2.091899
      9          6           0       -2.445201   -0.284851    0.972746
     10          1           0       -3.640875    0.206248   -0.706353
     11          8           0       -3.425587   -0.421263    1.836408
     12          1           0       -4.287987   -0.531143    1.430980
     13          8           0       -1.323501   -0.084282    1.379843
     14          1           0        3.110445   -0.128116   -1.833473
     15          6           0        3.387071   -1.052643   -1.336231
     16          7           0        1.046900   -1.396458   -0.603643
     17          1           0        3.332007   -1.867577   -2.049905
     18          1           0        0.998521   -1.679316   -1.571796
     19          8           0        1.690125    0.604954    0.969136
     20          6           0        2.449886   -1.349440   -0.166026
     21          1           0        4.415287   -0.972171   -1.001924
     22          6           0        2.551464   -0.252178    0.868984
     23          1           0        0.549645   -2.105211   -0.082324
     24          8           0        3.593216   -0.191107    1.647797
     25          1           0        2.735326   -2.290353    0.295325
     26          1           0        4.204142   -0.923912    1.537496
     27         29           0        0.100304    0.427140   -0.258558
     28         17           0       -0.099587    2.684532   -0.545583
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7416243      0.3380148      0.3073213
 Leave Link  202 at Thu Jul 22 04:03:03 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.1319284077 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.58D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.20%
 GePol: Cavity surface area                          =    296.048 Ang**2
 GePol: Cavity volume                                =    305.851 Ang**3
 Leave Link  301 at Thu Jul 22 04:03:03 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.62D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 04:03:04 2021, MaxMem=  4294967296 cpu:        18.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 04:03:04 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002597   -0.000281   -0.000185 Ang=   0.30 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04874999734    
 Leave Link  401 at Thu Jul 22 04:03:08 2021, MaxMem=  4294967296 cpu:        51.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.99D-15 for   2173.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.78D-15 for   2191   1484.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2173.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.04D-14 for   1743   1720.
 E= -2747.58517381186    
 DIIS: error= 3.70D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58517381186     IErMin= 1 ErrMin= 3.70D-04
 ErrMax= 3.70D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-04 BMatP= 5.80D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=4.81D-04 MaxDP=7.41D-02              OVMax= 1.52D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.60D-04    CP:  1.00D+00
 E= -2747.58526020902     Delta-E=       -0.000086397164 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58526020902     IErMin= 2 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-06 BMatP= 5.80D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-01 0.105D+01
 Coeff:     -0.465D-01 0.105D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.13D-05 MaxDP=5.66D-03 DE=-8.64D-05 OVMax= 3.77D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.76D-05    CP:  1.00D+00  1.03D+00
 E= -2747.58526349844     Delta-E=       -0.000003289418 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58526349844     IErMin= 3 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 6.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.180D-01 0.246D+00 0.772D+00
 Coeff:     -0.180D-01 0.246D+00 0.772D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=4.76D-03 DE=-3.29D-06 OVMax= 1.55D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.03D-05    CP:  1.00D+00  1.08D+00  8.65D-01
 E= -2747.58526368673     Delta-E=       -0.000000188294 Rises=F Damp=F
 DIIS: error= 1.99D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58526368673     IErMin= 3 ErrMin= 1.87D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.110D+00 0.510D+00 0.600D+00
 Coeff:      0.124D-03-0.110D+00 0.510D+00 0.600D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=2.48D-03 DE=-1.88D-07 OVMax= 1.24D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.53D-06    CP:  1.00D+00  1.06D+00  1.05D+00  5.71D-01
 E= -2747.58526388077     Delta-E=       -0.000000194031 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58526388077     IErMin= 5 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.717D-03-0.525D-01 0.168D+00 0.229D+00 0.655D+00
 Coeff:      0.717D-03-0.525D-01 0.168D+00 0.229D+00 0.655D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.27D-06 MaxDP=4.11D-04 DE=-1.94D-07 OVMax= 9.14D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.74D-06    CP:  1.00D+00  1.07D+00  1.05D+00  6.50D-01  9.29D-01
 E= -2747.58526391035     Delta-E=       -0.000000029586 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58526391035     IErMin= 6 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 4.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-03 0.750D-02-0.621D-01-0.658D-01 0.238D+00 0.883D+00
 Coeff:      0.223D-03 0.750D-02-0.621D-01-0.658D-01 0.238D+00 0.883D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.68D-04 DE=-2.96D-08 OVMax= 1.33D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.47D-07    CP:  1.00D+00  1.07D+00  1.05D+00  6.47D-01  1.15D+00
                    CP:  1.62D+00
 E= -2747.58526394536     Delta-E=       -0.000000035006 Rises=F Damp=F
 DIIS: error= 4.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58526394536     IErMin= 7 ErrMin= 4.19D-06
 ErrMax= 4.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.380D-03 0.364D-01-0.129D+00-0.172D+00-0.315D+00 0.266D+00
 Coeff-Com:  0.131D+01
 Coeff:     -0.380D-03 0.364D-01-0.129D+00-0.172D+00-0.315D+00 0.266D+00
 Coeff:      0.131D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.95D-06 MaxDP=5.13D-04 DE=-3.50D-08 OVMax= 2.31D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  1.00D+00  1.07D+00  1.04D+00  6.57D-01  1.41D+00
                    CP:  2.84D+00  2.15D+00
 E= -2747.58526399734     Delta-E=       -0.000000051981 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58526399734     IErMin= 8 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-03-0.709D-02 0.722D-01 0.726D-01-0.298D+00-0.117D+01
 Coeff-Com:  0.686D-01 0.226D+01
 Coeff:     -0.307D-03-0.709D-02 0.722D-01 0.726D-01-0.298D+00-0.117D+01
 Coeff:      0.686D-01 0.226D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.79D-06 MaxDP=1.20D-03 DE=-5.20D-08 OVMax= 5.09D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.58D-06    CP:  1.00D+00  1.08D+00  1.01D+00  6.64D-01  1.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58526407629     Delta-E=       -0.000000078953 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58526407629     IErMin= 9 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.183D-03-0.306D-01 0.121D+00 0.159D+00 0.136D+00-0.597D+00
 Coeff-Com: -0.102D+01 0.807D+00 0.143D+01
 Coeff:      0.183D-03-0.306D-01 0.121D+00 0.159D+00 0.136D+00-0.597D+00
 Coeff:     -0.102D+01 0.807D+00 0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.41D-06 MaxDP=1.25D-03 DE=-7.90D-08 OVMax= 4.68D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  1.00D+00  1.09D+00  9.94D-01  6.86D-01  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2747.58526410600     Delta-E=       -0.000000029705 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58526410600     IErMin=10 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-10 BMatP= 3.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.919D-02 0.291D-01 0.430D-01 0.801D-01-0.311D-01
 Coeff-Com: -0.352D+00-0.380D-01 0.468D+00 0.810D+00
 Coeff:      0.104D-03-0.919D-02 0.291D-01 0.430D-01 0.801D-01-0.311D-01
 Coeff:     -0.352D+00-0.380D-01 0.468D+00 0.810D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.38D-06 MaxDP=2.04D-04 DE=-2.97D-08 OVMax= 7.09D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.36D-07    CP:  1.00D+00  1.09D+00  9.90D-01  6.92D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.19D+00
 E= -2747.58526410695     Delta-E=       -0.000000000955 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58526410695     IErMin=11 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-11 BMatP= 4.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-06 0.292D-02-0.145D-01-0.163D-01-0.689D-03 0.114D+00
 Coeff-Com:  0.805D-01-0.176D+00-0.129D+00 0.301D+00 0.839D+00
 Coeff:      0.391D-06 0.292D-02-0.145D-01-0.163D-01-0.689D-03 0.114D+00
 Coeff:      0.805D-01-0.176D+00-0.129D+00 0.301D+00 0.839D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.30D-07 MaxDP=7.23D-05 DE=-9.55D-10 OVMax= 1.49D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  1.00D+00  1.09D+00  9.90D-01  6.95D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.24D+00
                    CP:  1.35D+00
 E= -2747.58526410711     Delta-E=       -0.000000000158 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58526410711     IErMin=12 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 9.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-04 0.187D-02-0.759D-02-0.912D-02-0.950D-02 0.399D-01
 Coeff-Com:  0.601D-01-0.491D-01-0.907D-01 0.124D-01 0.258D+00 0.794D+00
 Coeff:     -0.107D-04 0.187D-02-0.759D-02-0.912D-02-0.950D-02 0.399D-01
 Coeff:      0.601D-01-0.491D-01-0.907D-01 0.124D-01 0.258D+00 0.794D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.18D-05 DE=-1.58D-10 OVMax= 2.95D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00  1.09D+00  9.90D-01  6.97D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.26D+00  1.24D+00
                    CP:  1.52D+00  1.38D+00
 E= -2747.58526410713     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58526410713     IErMin=13 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-11 BMatP= 2.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05-0.470D-03 0.264D-02 0.323D-02-0.283D-02-0.248D-01
 Coeff-Com: -0.127D-01 0.444D-01 0.187D-01-0.862D-01-0.197D+00 0.180D+00
 Coeff-Com:  0.108D+01
 Coeff:     -0.261D-05-0.470D-03 0.264D-02 0.323D-02-0.283D-02-0.248D-01
 Coeff:     -0.127D-01 0.444D-01 0.187D-01-0.862D-01-0.197D+00 0.180D+00
 Coeff:      0.108D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.00D-08 MaxDP=1.19D-05 DE=-2.27D-11 OVMax= 3.78D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.21D-08    CP:  1.00D+00  1.09D+00  9.90D-01  6.98D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.27D+00  1.25D+00
                    CP:  1.66D+00  1.65D+00  1.66D+00
 E= -2747.58526410715     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58526410715     IErMin=14 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-12 BMatP= 1.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.506D-05-0.125D-02 0.530D-02 0.642D-02 0.438D-02-0.324D-01
 Coeff-Com: -0.395D-01 0.456D-01 0.586D-01-0.377D-01-0.220D+00-0.393D+00
 Coeff-Com:  0.407D+00 0.120D+01
 Coeff:      0.506D-05-0.125D-02 0.530D-02 0.642D-02 0.438D-02-0.324D-01
 Coeff:     -0.395D-01 0.456D-01 0.586D-01-0.377D-01-0.220D+00-0.393D+00
 Coeff:      0.407D+00 0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.91D-08 MaxDP=1.35D-05 DE=-1.64D-11 OVMax= 5.01D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.09D+00  9.89D-01  6.99D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.26D+00
                    CP:  1.77D+00  1.82D+00  2.09D+00  2.02D+00
 E= -2747.58526410719     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 9.09D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58526410719     IErMin=15 ErrMin= 9.09D-08
 ErrMax= 9.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-12 BMatP= 8.00D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.474D-05 0.685D-04-0.984D-03-0.149D-02 0.568D-02 0.150D-01
 Coeff-Com: -0.323D-03-0.341D-01 0.263D-02 0.866D-01 0.139D+00-0.350D+00
 Coeff-Com: -0.104D+01 0.406D+00 0.177D+01
 Coeff:      0.474D-05 0.685D-04-0.984D-03-0.149D-02 0.568D-02 0.150D-01
 Coeff:     -0.323D-03-0.341D-01 0.263D-02 0.866D-01 0.139D+00-0.350D+00
 Coeff:     -0.104D+01 0.406D+00 0.177D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.59D-05 DE=-3.73D-11 OVMax= 8.90D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.77D-08    CP:  1.00D+00  1.09D+00  9.89D-01  6.99D-01  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.28D+00
                    CP:  1.87D+00  1.90D+00  2.76D+00  3.00D+00  2.57D+00
 E= -2747.58526410714     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58526410719     IErMin=16 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-12 BMatP= 5.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-05 0.940D-03-0.408D-02-0.529D-02-0.904D-03 0.266D-01
 Coeff-Com:  0.294D-01-0.424D-01-0.421D-01 0.492D-01 0.194D+00 0.200D+00
 Coeff-Com: -0.545D+00-0.750D+00 0.403D+00 0.149D+01
 Coeff:     -0.265D-05 0.940D-03-0.408D-02-0.529D-02-0.904D-03 0.266D-01
 Coeff:      0.294D-01-0.424D-01-0.421D-01 0.492D-01 0.194D+00 0.200D+00
 Coeff:     -0.545D+00-0.750D+00 0.403D+00 0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.60D-05 DE= 5.18D-11 OVMax= 7.77D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.88D-08    CP:  1.00D+00  1.09D+00  9.89D-01  6.99D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.30D+00
                    CP:  1.89D+00  1.86D+00  2.99D+00  3.00D+00  3.00D+00
                    CP:  2.29D+00
 E= -2747.58526410724     Delta-E=       -0.000000000109 Rises=F Damp=F
 DIIS: error= 1.33D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58526410724     IErMin=17 ErrMin= 1.33D-08
 ErrMax= 1.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-13 BMatP= 1.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-05 0.231D-03-0.855D-03-0.121D-02-0.981D-03 0.377D-02
 Coeff-Com:  0.811D-02-0.523D-02-0.113D-01-0.231D-02 0.255D-01 0.110D+00
 Coeff-Com:  0.400D-01-0.260D+00-0.209D+00 0.382D+00 0.922D+00
 Coeff:     -0.151D-05 0.231D-03-0.855D-03-0.121D-02-0.981D-03 0.377D-02
 Coeff:      0.811D-02-0.523D-02-0.113D-01-0.231D-02 0.255D-01 0.110D+00
 Coeff:      0.400D-01-0.260D+00-0.209D+00 0.382D+00 0.922D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=4.28D-06 DE=-1.09D-10 OVMax= 1.62D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.51D-09    CP:  1.00D+00  1.09D+00  9.89D-01  6.98D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.30D+00
                    CP:  1.88D+00  1.82D+00  2.99D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.28D+00
 E= -2747.58526410722     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 6.81D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58526410724     IErMin=18 ErrMin= 6.81D-09
 ErrMax= 6.81D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 3.53D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-06-0.267D-03 0.122D-02 0.147D-02 0.161D-03-0.878D-02
 Coeff-Com: -0.780D-02 0.137D-01 0.117D-01-0.187D-01-0.621D-01-0.356D-01
 Coeff-Com:  0.214D+00 0.183D+00-0.218D+00-0.409D+00 0.315D+00 0.102D+01
 Coeff:      0.475D-06-0.267D-03 0.122D-02 0.147D-02 0.161D-03-0.878D-02
 Coeff:     -0.780D-02 0.137D-01 0.117D-01-0.187D-01-0.621D-01-0.356D-01
 Coeff:      0.214D+00 0.183D+00-0.218D+00-0.409D+00 0.315D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.35D-06 DE= 2.55D-11 OVMax= 5.33D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.87D-09    CP:  1.00D+00  1.09D+00  9.89D-01  6.98D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.32D+00  1.30D+00
                    CP:  1.87D+00  1.79D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.44D+00  1.76D+00
 E= -2747.58526410722     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.82D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58526410724     IErMin=19 ErrMin= 5.82D-09
 ErrMax= 5.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-06 0.673D-05-0.701D-04-0.587D-04 0.205D-03 0.104D-02
 Coeff-Com: -0.761D-04-0.180D-02-0.113D-03 0.438D-02 0.773D-02-0.149D-01
 Coeff-Com: -0.538D-01 0.125D-01 0.931D-01 0.102D-01-0.277D+00-0.214D+00
 Coeff-Com:  0.143D+01
 Coeff:      0.225D-06 0.673D-05-0.701D-04-0.587D-04 0.205D-03 0.104D-02
 Coeff:     -0.761D-04-0.180D-02-0.113D-03 0.438D-02 0.773D-02-0.149D-01
 Coeff:     -0.538D-01 0.125D-01 0.931D-01 0.102D-01-0.277D+00-0.214D+00
 Coeff:      0.143D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.01D-09 MaxDP=8.34D-07 DE=-3.64D-12 OVMax= 2.10D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58526411     A.U. after   19 cycles
            NFock= 19  Conv=0.60D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141664554D+03 PE=-9.649425048394D+03 EE= 2.591566191325D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 04:05:59 2021, MaxMem=  4294967296 cpu:      2708.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13294531D+03


 **** Warning!!: The largest beta MO coefficient is  0.13231744D+03

 Leave Link  801 at Thu Jul 22 04:05:59 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 04:06:01 2021, MaxMem=  4294967296 cpu:        25.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 04:06:01 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 04:10:31 2021, MaxMem=  4294967296 cpu:      4268.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.77D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.23D+00 5.08D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.99D-03 6.08D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.13D-05 7.71D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-07 3.80D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.58D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-11 4.19D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.36D-13 2.37D-08.
      2 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-15 3.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 04:28:34 2021, MaxMem=  4294967296 cpu:     17263.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 04:28:43 2021, MaxMem=  4294967296 cpu:       148.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 04:28:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 04:32:20 2021, MaxMem=  4294967296 cpu:      3455.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.58343642D-01-6.48776766D+00-2.64839200D+00
 Polarizability= 1.72012118D+02-3.07627220D+00 1.53819370D+02
                 4.09869318D+00 2.21974485D+00 1.39670936D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009055    0.000004326   -0.000020664
      2        6           0.000013759   -0.000002206   -0.000018666
      3        1           0.000057488   -0.000022133   -0.000030220
      4        1          -0.000010448   -0.000003279   -0.000015433
      5        1          -0.000023522   -0.000011937   -0.000019065
      6        7          -0.000010350   -0.000016403    0.000009239
      7        1          -0.000007896   -0.000003865   -0.000006184
      8        1          -0.000000519    0.000014722   -0.000006904
      9        6           0.000009290   -0.000008360   -0.000007445
     10        1           0.000005030   -0.000018572   -0.000008903
     11        8           0.000011557   -0.000010279   -0.000015640
     12        1           0.000019899    0.000008160   -0.000011472
     13        8           0.000013435   -0.000000989    0.000004424
     14        1           0.000002071    0.000013717    0.000015208
     15        6          -0.000007430    0.000001211    0.000012868
     16        7          -0.000020744   -0.000006571    0.000002948
     17        1          -0.000007981    0.000009458    0.000009933
     18        1           0.000001001   -0.000001008    0.000000687
     19        8           0.000012580   -0.000007355    0.000004992
     20        6           0.000012338    0.000010816   -0.000001905
     21        1          -0.000005652    0.000006677    0.000014371
     22        6           0.000000927    0.000000607    0.000015841
     23        1          -0.000065440    0.000026918    0.000031144
     24        8           0.000012365   -0.000004750    0.000017077
     25        1          -0.000012515    0.000006815   -0.000000586
     26        1           0.000018958   -0.000005456    0.000009638
     27       29          -0.000009885    0.000009938   -0.000001987
     28       17           0.000000738    0.000009798    0.000016704
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000065440 RMS     0.000015473
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 04:32:20 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000176932 RMS     0.000026768
 Search for a local minimum.
 Step number  25 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26768D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.89D-06 DEPred=-2.26D-06 R= 2.60D+00
 TightC=F SS=  1.41D+00  RLast= 4.10D-02 DXNew= 8.9191D-02 1.2301D-01
 Trust test= 2.60D+00 RLast= 4.10D-02 DXMaxT set to 8.92D-02
 ITU=  1  0  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0  1
 ITU=  0  1  0 -1  0
     Eigenvalues ---    0.00065   0.00219   0.00252   0.00275   0.00291
     Eigenvalues ---    0.00412   0.00725   0.01228   0.01248   0.01370
     Eigenvalues ---    0.01574   0.02124   0.02527   0.03291   0.03485
     Eigenvalues ---    0.03743   0.03918   0.04497   0.04584   0.04669
     Eigenvalues ---    0.04772   0.04835   0.04885   0.04905   0.04967
     Eigenvalues ---    0.05227   0.05494   0.05708   0.05885   0.05916
     Eigenvalues ---    0.06213   0.07021   0.07421   0.08354   0.09384
     Eigenvalues ---    0.10423   0.12253   0.12677   0.13327   0.13468
     Eigenvalues ---    0.14205   0.14474   0.16640   0.16813   0.16875
     Eigenvalues ---    0.17303   0.17683   0.18583   0.20845   0.22973
     Eigenvalues ---    0.24310   0.24770   0.26251   0.29107   0.31082
     Eigenvalues ---    0.31218   0.34024   0.34609   0.36203   0.36249
     Eigenvalues ---    0.36320   0.36447   0.36467   0.36726   0.36921
     Eigenvalues ---    0.37078   0.37926   0.47478   0.47612   0.47678
     Eigenvalues ---    0.47889   0.49909   0.51509   0.55723   0.56181
     Eigenvalues ---    0.83047   0.85526   0.92960
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23
 RFO step:  Lambda=-2.32923198D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  1.56D-05 SmlDif=  1.00D-05
 RMS Error=  0.8752131717D-04 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.65107    0.29461    0.05432
 Iteration  1 RMS(Cart)=  0.00213904 RMS(Int)=  0.00000164
 Iteration  2 RMS(Cart)=  0.00000269 RMS(Int)=  0.00000076
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000076
 ITry= 1 IFail=0 DXMaxC= 7.80D-03 DCOld= 1.00D+10 DXMaxT= 8.92D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88953  -0.00003  -0.00002   0.00002   0.00001   2.88953
    R2        2.05106   0.00004   0.00001  -0.00001   0.00000   2.05106
    R3        2.04977   0.00000  -0.00001   0.00002   0.00000   2.04978
    R4        2.04938   0.00001  -0.00002   0.00003   0.00002   2.04940
    R5        2.78671  -0.00005  -0.00003   0.00000  -0.00003   2.78668
    R6        2.87019  -0.00001   0.00001  -0.00004  -0.00003   2.87016
    R7        2.05288   0.00000   0.00004  -0.00004   0.00000   2.05288
    R8        1.90931   0.00000   0.00002   0.00000   0.00002   1.90933
    R9        1.90846   0.00001   0.00003  -0.00001   0.00001   1.90848
   R10        3.88601  -0.00007  -0.00005   0.00000  -0.00005   3.88596
   R11        2.48244  -0.00001  -0.00002  -0.00003  -0.00004   2.48240
   R12        2.28662   0.00000   0.00001   0.00001   0.00002   2.28664
   R13        1.81274  -0.00001   0.00002  -0.00002   0.00000   1.81274
   R14        2.05148  -0.00001   0.00001  -0.00001   0.00000   2.05148
   R15        2.04970   0.00000  -0.00001   0.00001   0.00000   2.04970
   R16        2.88812   0.00000  -0.00002   0.00003   0.00001   2.88813
   R17        2.04882   0.00000  -0.00001   0.00000  -0.00001   2.04881
   R18        1.90822   0.00000   0.00000  -0.00001  -0.00001   1.90821
   R19        2.77866   0.00003   0.00002   0.00002   0.00004   2.77870
   R20        1.90981   0.00003  -0.00002   0.00002  -0.00001   1.90980
   R21        3.93709  -0.00003  -0.00007   0.00047   0.00040   3.93749
   R22        2.30408   0.00000   0.00000   0.00000  -0.00001   2.30407
   R23        3.81068   0.00000  -0.00026  -0.00006  -0.00032   3.81036
   R24        2.85689   0.00002   0.00001  -0.00001   0.00001   2.85690
   R25        2.05245   0.00000   0.00003  -0.00002   0.00001   2.05247
   R26        2.46066   0.00002   0.00002   0.00001   0.00003   2.46068
   R27        1.81492   0.00000   0.00001  -0.00001   0.00000   1.81492
   R28        4.31676  -0.00001   0.00005   0.00009   0.00014   4.31689
    A1        1.94528  -0.00007  -0.00002   0.00006   0.00004   1.94533
    A2        1.90516   0.00001  -0.00003   0.00000  -0.00003   1.90513
    A3        1.94199   0.00001   0.00012  -0.00013   0.00000   1.94198
    A4        1.90199   0.00003   0.00001  -0.00003  -0.00001   1.90198
    A5        1.89013   0.00004  -0.00018   0.00025   0.00007   1.89020
    A6        1.87769   0.00000   0.00009  -0.00016  -0.00007   1.87762
    A7        1.94954  -0.00003  -0.00012   0.00013   0.00001   1.94955
    A8        1.92577  -0.00001   0.00009  -0.00003   0.00006   1.92582
    A9        1.89838   0.00003   0.00011  -0.00009   0.00002   1.89840
   A10        1.90448   0.00000  -0.00007  -0.00006  -0.00013   1.90434
   A11        1.90455   0.00001   0.00002   0.00002   0.00003   1.90459
   A12        1.87969   0.00001  -0.00002   0.00003   0.00001   1.87970
   A13        1.91543   0.00006   0.00004   0.00000   0.00004   1.91547
   A14        1.91641   0.00003   0.00010  -0.00009   0.00002   1.91643
   A15        2.02359  -0.00018  -0.00007   0.00008   0.00001   2.02360
   A16        1.84920  -0.00002  -0.00002   0.00003   0.00000   1.84921
   A17        1.78254   0.00006  -0.00016  -0.00028  -0.00045   1.78210
   A18        1.96394   0.00005   0.00010   0.00024   0.00033   1.96427
   A19        2.05625   0.00000   0.00002   0.00005   0.00007   2.05633
   A20        2.14624  -0.00001  -0.00004  -0.00003  -0.00007   2.14617
   A21        2.08042   0.00001   0.00002  -0.00002   0.00000   2.08042
   A22        1.98775  -0.00002   0.00004  -0.00006  -0.00002   1.98773
   A23        1.90238   0.00000   0.00007  -0.00006   0.00000   1.90238
   A24        1.93889   0.00001  -0.00020   0.00007  -0.00012   1.93877
   A25        1.89619   0.00000   0.00000  -0.00002  -0.00002   1.89617
   A26        1.90367   0.00000   0.00009  -0.00003   0.00006   1.90373
   A27        1.88262   0.00000   0.00006  -0.00004   0.00001   1.88263
   A28        1.93893  -0.00001  -0.00001   0.00007   0.00007   1.93899
   A29        1.91773   0.00001  -0.00001  -0.00007  -0.00009   1.91764
   A30        1.84892  -0.00001  -0.00002  -0.00008  -0.00010   1.84882
   A31        1.96299   0.00001  -0.00051   0.00015  -0.00036   1.96263
   A32        1.91598   0.00003   0.00015  -0.00004   0.00011   1.91609
   A33        1.93503  -0.00001   0.00010  -0.00004   0.00007   1.93509
   A34        1.88058  -0.00001   0.00031   0.00008   0.00039   1.88096
   A35        2.03192  -0.00001   0.00001   0.00014   0.00015   2.03207
   A36        1.94274   0.00000  -0.00008   0.00001  -0.00006   1.94268
   A37        1.91989  -0.00001  -0.00020   0.00010  -0.00009   1.91980
   A38        1.90956   0.00000   0.00013  -0.00002   0.00011   1.90967
   A39        1.86614   0.00001   0.00019   0.00001   0.00020   1.86634
   A40        1.92781   0.00000  -0.00004  -0.00002  -0.00006   1.92775
   A41        1.89684   0.00000  -0.00001  -0.00008  -0.00009   1.89675
   A42        2.11647   0.00000   0.00010   0.00000   0.00010   2.11658
   A43        2.07497  -0.00002  -0.00005  -0.00004  -0.00009   2.07488
   A44        2.09125   0.00002  -0.00006   0.00004  -0.00002   2.09123
   A45        1.98716   0.00003   0.00005   0.00006   0.00011   1.98726
   A46        1.71407  -0.00007  -0.00006   0.00077   0.00071   1.71478
   A47        1.60981   0.00006   0.00000  -0.00026  -0.00026   1.60955
   A48        1.38962   0.00002   0.00019  -0.00010   0.00009   1.38971
   A49        2.65497   0.00002  -0.00136  -0.00023  -0.00158   2.65338
   A50        1.62918  -0.00001   0.00019  -0.00024  -0.00006   1.62911
   A51        3.10369  -0.00004   0.00013   0.00066   0.00079   3.10449
   A52        3.28540   0.00002   0.00030   0.00017   0.00047   3.28587
    D1        1.06490  -0.00002  -0.00142   0.00232   0.00090   1.06581
    D2       -1.05679   0.00001  -0.00130   0.00233   0.00103  -1.05577
    D3       -3.11506   0.00000  -0.00140   0.00237   0.00096  -3.11410
    D4       -1.03691  -0.00001  -0.00140   0.00231   0.00091  -1.03600
    D5        3.12457   0.00002  -0.00129   0.00232   0.00103   3.12561
    D6        1.06631   0.00001  -0.00138   0.00236   0.00097   1.06728
    D7       -3.10655  -0.00002  -0.00157   0.00259   0.00102  -3.10553
    D8        1.05494   0.00002  -0.00146   0.00260   0.00114   1.05608
    D9       -1.00333   0.00000  -0.00155   0.00263   0.00108  -1.00225
   D10        2.32013   0.00003   0.00085   0.00162   0.00246   2.32260
   D11        0.29419   0.00000   0.00080   0.00163   0.00243   0.29662
   D12       -1.95555   0.00005   0.00062   0.00131   0.00193  -1.95362
   D13       -1.82910   0.00000   0.00083   0.00162   0.00245  -1.82664
   D14        2.42815  -0.00004   0.00078   0.00164   0.00241   2.43056
   D15        0.17841   0.00001   0.00060   0.00131   0.00192   0.18032
   D16        0.22052   0.00001   0.00078   0.00163   0.00241   0.22293
   D17       -1.80542  -0.00002   0.00072   0.00165   0.00237  -1.80305
   D18        2.22802   0.00002   0.00055   0.00132   0.00188   2.22990
   D19       -1.21408  -0.00001   0.00016   0.00006   0.00023  -1.21385
   D20        1.90241  -0.00002   0.00022   0.00001   0.00023   1.90264
   D21        2.92090   0.00004   0.00031  -0.00004   0.00027   2.92117
   D22       -0.24579   0.00003   0.00036  -0.00010   0.00027  -0.24553
   D23        0.85564   0.00002   0.00034  -0.00004   0.00029   0.85594
   D24       -2.31105   0.00001   0.00039  -0.00010   0.00029  -2.31076
   D25        1.67713  -0.00007  -0.00034  -0.00201  -0.00235   1.67477
   D26       -1.91692  -0.00004  -0.00183  -0.00207  -0.00390  -1.92082
   D27       -2.52446  -0.00004  -0.00044  -0.00215  -0.00260  -2.52706
   D28        0.16468  -0.00001  -0.00193  -0.00221  -0.00415   0.16054
   D29       -0.54925   0.00000  -0.00052  -0.00218  -0.00270  -0.55195
   D30        2.13988   0.00002  -0.00201  -0.00224  -0.00425   2.13564
   D31       -0.07728   0.00001   0.00026   0.00011   0.00037  -0.07691
   D32        3.08843   0.00002   0.00021   0.00017   0.00037   3.08881
   D33        0.98164   0.00000  -0.00018  -0.00014  -0.00032   0.98132
   D34       -1.08354   0.00000  -0.00024  -0.00022  -0.00046  -1.08401
   D35        3.11715   0.00000  -0.00019  -0.00018  -0.00037   3.11679
   D36       -1.11567   0.00000  -0.00019  -0.00009  -0.00028  -1.11596
   D37        3.10234   0.00000  -0.00026  -0.00017  -0.00043   3.10191
   D38        1.01985   0.00000  -0.00021  -0.00013  -0.00033   1.01951
   D39        3.09460   0.00000  -0.00032  -0.00006  -0.00038   3.09422
   D40        1.02943   0.00000  -0.00038  -0.00015  -0.00053   1.02890
   D41       -1.05306   0.00000  -0.00033  -0.00010  -0.00043  -1.05349
   D42        0.48787   0.00000  -0.00182  -0.00007  -0.00189   0.48598
   D43        2.58511  -0.00001  -0.00198   0.00007  -0.00191   2.58319
   D44       -1.63707   0.00000  -0.00191  -0.00004  -0.00194  -1.63901
   D45        2.51455   0.00001  -0.00176  -0.00023  -0.00199   2.51256
   D46       -1.67140   0.00000  -0.00192  -0.00009  -0.00202  -1.67342
   D47        0.38961   0.00000  -0.00185  -0.00020  -0.00205   0.38756
   D48       -1.69286   0.00000  -0.00122  -0.00018  -0.00141  -1.69426
   D49        0.40438  -0.00001  -0.00139  -0.00004  -0.00143   0.40295
   D50        2.46538  -0.00001  -0.00131  -0.00015  -0.00146   2.46393
   D51        0.80918   0.00002   0.00171   0.00013   0.00184   0.81102
   D52       -2.47622   0.00000   0.00142  -0.00005   0.00137  -2.47485
   D53       -1.12661   0.00001   0.00302  -0.00066   0.00236  -1.12425
   D54        2.96411   0.00003   0.00140   0.00011   0.00151   2.96562
   D55       -0.32129   0.00001   0.00110  -0.00006   0.00104  -0.32025
   D56        1.02832   0.00001   0.00270  -0.00067   0.00203   1.03035
   D57       -1.22207   0.00004   0.00183   0.00009   0.00192  -1.22015
   D58        1.77572   0.00002   0.00153  -0.00009   0.00145   1.77716
   D59        3.12532   0.00003   0.00313  -0.00069   0.00244   3.12776
   D60        0.04529   0.00000  -0.00014  -0.00030  -0.00045   0.04484
   D61       -3.13021   0.00000  -0.00020  -0.00028  -0.00049  -3.13070
   D62        0.15944   0.00000  -0.00055   0.00020  -0.00034   0.15910
   D63       -2.50750  -0.00002   0.00096   0.00035   0.00131  -2.50619
   D64        1.79943   0.00001   0.00096   0.00029   0.00124   1.80068
   D65       -1.30795   0.00001   0.00102   0.00027   0.00128  -1.30666
   D66       -0.31238   0.00001   0.00105   0.00021   0.00125  -0.31112
   D67        2.86343   0.00001   0.00111   0.00019   0.00129   2.86473
   D68       -2.39352   0.00001   0.00100   0.00027   0.00127  -2.39225
   D69        0.78229   0.00001   0.00106   0.00025   0.00131   0.78360
   D70        3.09271   0.00000   0.00044  -0.00003   0.00041   3.09312
   D71       -0.08228   0.00000   0.00039  -0.00001   0.00037  -0.08191
         Item               Value     Threshold  Converged?
 Maximum Force            0.000177     0.000450     YES
 RMS     Force            0.000027     0.000300     YES
 Maximum Displacement     0.007797     0.001800     NO 
 RMS     Displacement     0.002139     0.001200     NO 
 Predicted change in Energy=-5.173752D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 04:32:20 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.054389    1.978678    0.812472
      2          6           0       -2.751406    0.505761    0.535362
      3          1           0       -2.209429    2.611941    0.561354
      4          1           0       -3.287407    2.102303    1.864605
      5          1           0       -3.914147    2.317023    0.244613
      6          7           0       -1.613873    0.022368    1.339684
      7          1           0       -1.848607   -0.863455    1.765206
      8          1           0       -1.439575    0.659671    2.103496
      9          6           0       -2.442998    0.298158   -0.937257
     10          1           0       -3.632254   -0.083323    0.774560
     11          8           0       -3.429307    0.430518   -1.794750
     12          1           0       -4.282447    0.585731   -1.384584
     13          8           0       -1.333589    0.044132   -1.348203
     14          1           0        3.143073    0.089901    1.806476
     15          6           0        3.440166    0.983207    1.265862
     16          7           0        1.101021    1.365738    0.549477
     17          1           0        3.419721    1.829504    1.943978
     18          1           0        1.075050    1.689658    1.505542
     19          8           0        1.661964   -0.719508   -0.944169
     20          6           0        2.495613    1.257534    0.096092
     21          1           0        4.460635    0.856973    0.922111
     22          6           0        2.550106    0.114177   -0.891492
     23          1           0        0.618001    2.067399    0.005671
     24          8           0        3.579142   -0.012476   -1.679276
     25          1           0        2.802104    2.168664   -0.409435
     26          1           0        4.213660    0.704951   -1.607973
     27         29           0        0.094987   -0.440931    0.293842
     28         17           0       -0.167025   -2.676784    0.682172
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529076   0.000000
     3  H    1.085375   2.174950   0.000000
     4  H    1.084696   2.145490   1.766418   0.000000
     5  H    1.084494   2.171906   1.758797   1.750224   0.000000
     6  N    2.485998   1.474647   2.768821   2.720733   3.428686
     7  H    3.230995   2.049954   3.695650   3.297839   4.085842
     8  H    2.452376   2.050276   2.604273   2.356425   3.510808
     9  C    2.501898   1.518822   2.766583   3.437789   2.763496
    10  H    2.141778   1.086338   3.055215   2.466593   2.474261
    11  O    3.055318   2.427887   3.434812   4.025653   2.820102
    12  H    2.876714   2.456965   3.491362   3.721200   2.405680
    13  O    3.372260   2.402317   3.317702   4.286678   3.789773
    14  H    6.554698   6.044299   6.046511   6.738265   7.563323
    15  C    6.586028   6.252771   5.921742   6.846247   7.543735
    16  N    4.208598   3.947272   3.537265   4.640086   5.113688
    17  H    6.573938   6.466784   5.849033   6.713143   7.543947
    18  H    4.197159   4.121240   3.539759   4.396616   5.184170
    19  O    5.710515   4.813329   5.324738   6.352016   6.459624
    20  C    5.642319   5.318771   4.918161   6.106111   6.498431
    21  H    7.599068   7.230938   6.906505   7.903879   8.528056
    22  C    6.147375   5.504114   5.568012   6.754648   6.923137
    23  H    3.761017   3.751292   2.932520   4.325398   4.545303
    24  O    7.360519   6.726740   6.739105   8.011297   8.079437
    25  H    5.985621   5.873616   5.123904   6.500601   6.749653
    26  H    7.765660   7.290110   7.042632   8.383162   8.490707
    27  Cu   4.005253   3.009403   3.834308   4.513969   4.866404
    28  Cl   5.479706   4.102337   5.670681   5.828774   6.258634
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010372   0.000000
     8  H    1.009922   1.612967   0.000000
     9  C    2.438846   3.000991   3.222379   0.000000
    10  H    2.098667   2.184350   2.669449   2.119003   0.000000
    11  O    3.645143   4.104420   4.382678   1.313628   2.628036
    12  H    3.854907   4.236141   4.500455   1.914778   2.352081
    13  O    2.702549   3.283637   3.507756   1.210039   3.131490
    14  H    4.780271   5.082073   4.627475   6.227008   6.855649
    15  C    5.145091   5.624111   4.961670   6.319386   7.169239
    16  N    3.130450   3.891993   3.060741   3.988756   4.955234
    17  H    5.382191   5.919398   5.000671   6.709546   7.399784
    18  H    3.168228   3.890191   2.782402   4.503354   5.082963
    19  O    4.061708   4.436840   4.561792   4.229232   5.602456
    20  C    4.467665   5.114371   4.457893   5.135960   6.309435
    21  H    6.145777   6.593726   6.020554   7.171448   8.148668
    22  C    4.724964   5.230916   5.018472   4.996701   6.405959
    23  H    3.308021   4.215451   3.258249   3.659104   4.825088
    24  O    6.006891   6.484527   6.320496   6.075628   7.617780
    25  H    5.212183   5.962544   5.155941   5.593611   6.919123
    26  H    6.566182   7.112617   6.762848   6.702719   8.237488
    27  Cu   2.056364   2.474065   2.615540   2.916028   3.775089
    28  Cl   3.132270   2.699786   3.843368   4.080794   4.329249
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959258   0.000000
    13  O    2.177322   2.998402   0.000000
    14  H    7.502068   8.097349   5.476733   0.000000
    15  C    7.540720   8.174448   5.523037   1.085598   0.000000
    16  N    5.185934   5.773278   3.357851   2.716208   2.476112
    17  H    7.927448   8.482316   6.051444   1.766822   1.084656
    18  H    5.724211   6.186619   4.080828   2.631825   2.479978
    19  O    5.288392   6.101938   3.117648   3.227209   3.308395
    20  C    6.274067   6.970353   4.268621   2.169789   1.528331
    21  H    8.355500   9.046320   6.275992   1.762518   1.084185
    22  C    6.055520   6.866533   3.911084   2.762468   2.490300
    23  H    4.722457   5.304955   3.120143   3.678231   3.275388
    24  O    7.023385   7.889821   4.924200   3.514414   3.111999
    25  H    6.615945   7.324442   4.743299   3.057414   2.149198
    26  H    7.650173   8.499880   5.592508   3.630827   2.989088
    27  Cu   4.188351   4.799278   2.229894   3.443934   3.763405
    28  Cl   5.141299   5.643774   3.589802   4.458179   5.171852
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745192   0.000000
    18  H    1.009782   2.389407   0.000000
    19  O    2.625621   4.234214   3.485632   0.000000
    20  C    1.470425   2.143784   2.047261   2.384493   0.000000
    21  H    3.418289   1.753149   3.534960   3.714950   2.168887
    22  C    2.396381   3.426145   3.225477   1.219262   1.511806
    23  H    1.010624   3.415151   1.612822   3.123924   2.046822
    24  O    3.606646   4.067712   4.394406   2.171600   2.436985
    25  H    2.111370   2.456631   2.622842   3.150777   1.086118
    26  H    3.844444   3.809372   4.529293   2.996810   2.482110
    27  Cu   2.083629   4.351056   2.639725   2.016357   2.947354
    28  Cl   4.238813   5.896061   4.613730   3.133866   4.786647
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736974   0.000000
    23  H    4.131686   2.890157   0.000000
    24  O    2.881005   1.302137   3.991652   0.000000
    25  H    2.498855   2.125276   2.225505   2.640768   0.000000
    26  H    2.546651   1.905197   4.169997   0.960417   2.360389
    27  Cu   4.597626   2.782224   2.578431   4.026923   3.825320
    28  Cl   5.827542   4.201033   4.856047   5.168050   5.786683
                   26         27         28
    26  H    0.000000
    27  Cu   4.679040   0.000000
    28  Cl   5.989266   2.284402   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.14D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.129575   -1.867204   -0.842857
      2          6           0       -2.777394   -0.418432   -0.503594
      3          1           0       -2.301899   -2.536888   -0.631873
      4          1           0       -3.378876   -1.935574   -1.896299
      5          1           0       -3.992662   -2.204504   -0.279441
      6          7           0       -1.634972    0.065937   -1.300364
      7          1           0       -1.846947    0.977008   -1.682291
      8          1           0       -1.489812   -0.540970   -2.094426
      9          6           0       -2.445105   -0.287674    0.972654
     10          1           0       -3.642179    0.207698   -0.704186
     11          8           0       -3.424774   -0.428604    1.836370
     12          1           0       -4.287182   -0.538712    1.431025
     13          8           0       -1.323473   -0.086805    1.379824
     14          1           0        3.111630   -0.126277   -1.833105
     15          6           0        3.387066   -1.051975   -1.337382
     16          7           0        1.045812   -1.394740   -0.607878
     17          1           0        3.332079   -1.865486   -2.052683
     18          1           0        0.998323   -1.673834   -1.577161
     19          8           0        1.689466    0.602116    0.970780
     20          6           0        2.448413   -1.350162   -0.168702
     21          1           0        4.415011   -0.972916   -1.001918
     22          6           0        2.550409   -0.255178    0.868681
     23          1           0        0.547604   -2.105278   -0.089915
     24          8           0        3.592225   -0.196184    1.647592
     25          1           0        2.732266   -2.292348    0.291042
     26          1           0        4.203100   -0.928762    1.535517
     27         29           0        0.099890    0.428446   -0.257546
     28         17           0       -0.096682    2.686653   -0.541006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7411485      0.3381148      0.3073447
 Leave Link  202 at Thu Jul 22 04:32:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.1200257470 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2196
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.91D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.28%
 GePol: Cavity surface area                          =    295.983 Ang**2
 GePol: Cavity volume                                =    305.804 Ang**3
 Leave Link  301 at Thu Jul 22 04:32:20 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.62D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 04:32:22 2021, MaxMem=  4294967296 cpu:        16.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 04:32:22 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001237    0.000026    0.000147 Ang=  -0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 04:32:23 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14467248.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    618.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.48D-15 for   1879    490.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    798.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.40D-09 for   2116   1557.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.15D-14 for    124.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.05D-15 for   1597    466.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.67D-15 for    132.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.30D-16 for   2195   1484.
 E= -2747.58525166832    
 DIIS: error= 2.50D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58525166832     IErMin= 1 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.31D-05 BMatP= 8.31D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=2.14D-02              OVMax= 6.37D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.02D-04    CP:  9.99D-01
 E= -2747.58526288060     Delta-E=       -0.000011212282 Rises=F Damp=F
 DIIS: error= 1.22D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58526288060     IErMin= 2 ErrMin= 1.22D-05
 ErrMax= 1.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-07 BMatP= 8.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.426D-01 0.104D+01
 Coeff:     -0.426D-01 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.64D-03 DE=-1.12D-05 OVMax= 1.49D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  9.99D-01  1.04D+00
 E= -2747.58526332428     Delta-E=       -0.000000443678 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58526332428     IErMin= 3 ErrMin= 4.67D-06
 ErrMax= 4.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 8.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-01 0.140D+00 0.872D+00
 Coeff:     -0.123D-01 0.140D+00 0.872D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.55D-03 DE=-4.44D-07 OVMax= 6.23D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.90D-06    CP:  9.99D-01  1.08D+00  1.00D+00
 E= -2747.58526334601     Delta-E=       -0.000000021727 Rises=F Damp=F
 DIIS: error= 6.01D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58526334601     IErMin= 3 ErrMin= 4.67D-06
 ErrMax= 6.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.686D-03-0.125D+00 0.576D+00 0.548D+00
 Coeff:      0.686D-03-0.125D+00 0.576D+00 0.548D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.15D-06 MaxDP=7.94D-04 DE=-2.17D-08 OVMax= 4.39D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  9.99D-01  1.06D+00  1.15D+00  5.56D-01
 E= -2747.58526337399     Delta-E=       -0.000000027982 Rises=F Damp=F
 DIIS: error= 1.89D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58526337399     IErMin= 5 ErrMin= 1.89D-06
 ErrMax= 1.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-09 BMatP= 1.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-03-0.457D-01 0.155D+00 0.169D+00 0.721D+00
 Coeff:      0.643D-03-0.457D-01 0.155D+00 0.169D+00 0.721D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=1.39D-04 DE=-2.80D-08 OVMax= 3.96D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.98D-07    CP:  9.99D-01  1.07D+00  1.14D+00  6.45D-01  1.07D+00
 E= -2747.58526337891     Delta-E=       -0.000000004923 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58526337891     IErMin= 5 ErrMin= 1.89D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-09 BMatP= 5.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04 0.302D-01-0.167D+00-0.151D+00 0.362D+00 0.926D+00
 Coeff:      0.171D-04 0.302D-01-0.167D+00-0.151D+00 0.362D+00 0.926D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=9.04D-07 MaxDP=1.18D-04 DE=-4.92D-09 OVMax= 6.28D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.48D-07    CP:  9.99D-01  1.07D+00  1.15D+00  6.24D-01  1.53D+00
                    CP:  1.71D+00
 E= -2747.58526338551     Delta-E=       -0.000000006596 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58526338551     IErMin= 7 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 3.98D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-03 0.312D-01-0.110D+00-0.117D+00-0.392D+00 0.100D+00
 Coeff-Com:  0.149D+01
 Coeff:     -0.385D-03 0.312D-01-0.110D+00-0.117D+00-0.392D+00 0.100D+00
 Coeff:      0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.73D-04 DE=-6.60D-09 OVMax= 1.02D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.32D-07    CP:  9.99D-01  1.07D+00  1.12D+00  6.48D-01  2.00D+00
                    CP:  3.00D+00  2.23D+00
 E= -2747.58526339425     Delta-E=       -0.000000008738 Rises=F Damp=F
 DIIS: error= 1.33D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58526339425     IErMin= 8 ErrMin= 1.33D-06
 ErrMax= 1.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-09 BMatP= 2.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-03-0.287D-01 0.175D+00 0.152D+00-0.545D+00-0.112D+01
 Coeff-Com:  0.348D+00 0.202D+01
 Coeff:     -0.125D-03-0.287D-01 0.175D+00 0.152D+00-0.545D+00-0.112D+01
 Coeff:      0.348D+00 0.202D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=4.67D-04 DE=-8.74D-09 OVMax= 2.00D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  9.99D-01  1.08D+00  1.08D+00  6.59D-01  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58526340560     Delta-E=       -0.000000011350 Rises=F Damp=F
 DIIS: error= 6.30D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58526340560     IErMin= 9 ErrMin= 6.30D-07
 ErrMax= 6.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.326D-01 0.141D+00 0.136D+00 0.410D-01-0.511D+00
 Coeff-Com: -0.848D+00 0.804D+00 0.127D+01
 Coeff:      0.209D-03-0.326D-01 0.141D+00 0.136D+00 0.410D-01-0.511D+00
 Coeff:     -0.848D+00 0.804D+00 0.127D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.60D-06 MaxDP=3.61D-04 DE=-1.13D-08 OVMax= 1.56D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.99D-01  1.09D+00  1.05D+00  6.70D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00
 E= -2747.58526340927     Delta-E=       -0.000000003673 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58526340927     IErMin=10 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-11 BMatP= 5.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.816D-04-0.454D-02 0.100D-01 0.144D-01 0.906D-01 0.568D-01
 Coeff-Com: -0.295D+00-0.115D+00 0.346D+00 0.896D+00
 Coeff:      0.816D-04-0.454D-02 0.100D-01 0.144D-01 0.906D-01 0.568D-01
 Coeff:     -0.295D+00-0.115D+00 0.346D+00 0.896D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.67D-07 MaxDP=9.04D-05 DE=-3.67D-09 OVMax= 3.02D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  9.99D-01  1.09D+00  1.05D+00  6.77D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.98D+00  1.21D+00
 E= -2747.58526340946     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 8.64D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58526340946     IErMin=11 ErrMin= 8.64D-08
 ErrMax= 8.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 6.92D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.876D-05 0.462D-02-0.236D-01-0.203D-01 0.230D-01 0.126D+00
 Coeff-Com:  0.515D-01-0.200D+00-0.119D+00 0.343D+00 0.815D+00
 Coeff:     -0.876D-05 0.462D-02-0.236D-01-0.203D-01 0.230D-01 0.126D+00
 Coeff:      0.515D-01-0.200D+00-0.119D+00 0.343D+00 0.815D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=3.16D-05 DE=-1.87D-10 OVMax= 6.54D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  9.99D-01  1.09D+00  1.05D+00  6.83D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.01D+00  1.26D+00
                    CP:  1.22D+00
 E= -2747.58526340941     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 7.69D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58526340946     IErMin=12 ErrMin= 7.69D-08
 ErrMax= 7.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 1.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04 0.180D-02-0.738D-02-0.687D-02-0.670D-02 0.254D-01
 Coeff-Com:  0.528D-01-0.371D-01-0.772D-01-0.267D-01 0.221D+00 0.861D+00
 Coeff:     -0.129D-04 0.180D-02-0.738D-02-0.687D-02-0.670D-02 0.254D-01
 Coeff:      0.528D-01-0.371D-01-0.772D-01-0.267D-01 0.221D+00 0.861D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.67D-08 MaxDP=4.97D-06 DE= 4.82D-11 OVMax= 1.81D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.12D-08    CP:  9.99D-01  1.09D+00  1.05D+00  6.85D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.25D+00
                    CP:  1.34D+00  1.28D+00
 E= -2747.58526340951     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58526340951     IErMin=13 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 7.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.487D-06-0.195D-02 0.106D-01 0.897D-02-0.149D-01-0.614D-01
 Coeff-Com: -0.118D-01 0.996D-01 0.403D-01-0.203D+00-0.379D+00 0.302D+00
 Coeff-Com:  0.121D+01
 Coeff:      0.487D-06-0.195D-02 0.106D-01 0.897D-02-0.149D-01-0.614D-01
 Coeff:     -0.118D-01 0.996D-01 0.403D-01-0.203D+00-0.379D+00 0.302D+00
 Coeff:      0.121D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=1.03D-05 DE=-1.05D-10 OVMax= 2.96D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  9.99D-01  1.09D+00  1.05D+00  6.87D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00  1.25D+00
                    CP:  1.43D+00  1.72D+00  2.28D+00
 E= -2747.58526340945     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 5.88D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58526340951     IErMin=14 ErrMin= 5.88D-08
 ErrMax= 5.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 5.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-04-0.256D-02 0.112D-01 0.993D-02 0.446D-02-0.455D-01
 Coeff-Com: -0.628D-01 0.691D-01 0.971D-01-0.289D-01-0.352D+00-0.874D+00
 Coeff-Com:  0.319D+00 0.186D+01
 Coeff:      0.146D-04-0.256D-02 0.112D-01 0.993D-02 0.446D-02-0.455D-01
 Coeff:     -0.628D-01 0.691D-01 0.971D-01-0.289D-01-0.352D+00-0.874D+00
 Coeff:      0.319D+00 0.186D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=2.47D-05 DE= 5.82D-11 OVMax= 5.77D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  9.99D-01  1.10D+00  1.04D+00  6.91D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00  1.26D+00
                    CP:  1.51D+00  2.40D+00  3.00D+00  3.00D+00
 E= -2747.58526340944     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 3.43D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58526340951     IErMin=15 ErrMin= 3.43D-08
 ErrMax= 3.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 3.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-05 0.109D-02-0.624D-02-0.594D-02 0.166D-01 0.368D-01
 Coeff-Com: -0.144D-02-0.686D-01-0.115D-01 0.156D+00 0.236D+00-0.414D+00
 Coeff-Com: -0.895D+00 0.377D+00 0.158D+01
 Coeff:      0.231D-05 0.109D-02-0.624D-02-0.594D-02 0.166D-01 0.368D-01
 Coeff:     -0.144D-02-0.686D-01-0.115D-01 0.156D+00 0.236D+00-0.414D+00
 Coeff:     -0.895D+00 0.377D+00 0.158D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.61D-05 DE= 9.09D-12 OVMax= 5.66D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.25D-08    CP:  9.99D-01  1.10D+00  1.04D+00  6.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.27D+00
                    CP:  1.57D+00  2.77D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.58526340951     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 9.60D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58526340951     IErMin=16 ErrMin= 9.60D-09
 ErrMax= 9.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-13 BMatP= 1.30D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.102D-02-0.501D-02-0.486D-02 0.683D-02 0.235D-01
 Coeff-Com:  0.145D-01-0.439D-01-0.262D-01 0.714D-01 0.174D+00 0.137D-01
 Coeff-Com: -0.430D+00-0.236D+00 0.624D+00 0.817D+00
 Coeff:     -0.237D-05 0.102D-02-0.501D-02-0.486D-02 0.683D-02 0.235D-01
 Coeff:      0.145D-01-0.439D-01-0.262D-01 0.714D-01 0.174D+00 0.137D-01
 Coeff:     -0.430D+00-0.236D+00 0.624D+00 0.817D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=2.92D-06 DE=-6.64D-11 OVMax= 1.37D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.51D-09    CP:  9.99D-01  1.10D+00  1.04D+00  6.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.27D+00
                    CP:  1.57D+00  2.79D+00  3.00D+00  3.00D+00  2.74D+00
                    CP:  1.33D+00
 E= -2747.58526340957     Delta-E=       -0.000000000063 Rises=F Damp=F
 DIIS: error= 3.88D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58526340957     IErMin=17 ErrMin= 3.88D-09
 ErrMax= 3.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-14 BMatP= 2.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05 0.743D-04-0.182D-03-0.301D-03-0.915D-03-0.115D-02
 Coeff-Com:  0.471D-02 0.840D-03-0.498D-02-0.939D-02 0.363D-02 0.742D-01
 Coeff-Com:  0.503D-01-0.127D+00-0.121D+00 0.199D+00 0.932D+00
 Coeff:     -0.106D-05 0.743D-04-0.182D-03-0.301D-03-0.915D-03-0.115D-02
 Coeff:      0.471D-02 0.840D-03-0.498D-02-0.939D-02 0.363D-02 0.742D-01
 Coeff:      0.503D-01-0.127D+00-0.121D+00 0.199D+00 0.932D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.42D-06 DE=-6.28D-11 OVMax= 3.25D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.01D-09    CP:  9.99D-01  1.10D+00  1.04D+00  6.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.04D+00  1.28D+00
                    CP:  1.56D+00  2.75D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.44D+00  1.55D+00
 E= -2747.58526340953     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 3.18D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58526340957     IErMin=18 ErrMin= 3.18D-09
 ErrMax= 3.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-14 BMatP= 4.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-06-0.278D-03 0.141D-02 0.127D-02-0.196D-02-0.736D-02
 Coeff-Com: -0.277D-02 0.126D-01 0.639D-02-0.226D-01-0.484D-01 0.103D-01
 Coeff-Com:  0.133D+00 0.425D-01-0.205D+00-0.198D+00 0.223D+00 0.106D+01
 Coeff:      0.464D-06-0.278D-03 0.141D-02 0.127D-02-0.196D-02-0.736D-02
 Coeff:     -0.277D-02 0.126D-01 0.639D-02-0.226D-01-0.484D-01 0.103D-01
 Coeff:      0.133D+00 0.425D-01-0.205D+00-0.198D+00 0.223D+00 0.106D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=6.20D-09 MaxDP=8.97D-07 DE= 4.09D-11 OVMax= 1.38D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58526341     A.U. after   18 cycles
            NFock= 18  Conv=0.62D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141576853D+03 PE=-9.649399772567D+03 EE= 2.591552906557D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 04:35:05 2021, MaxMem=  4294967296 cpu:      2562.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13362108D+03


 **** Warning!!: The largest beta MO coefficient is  0.13288963D+03

 Leave Link  801 at Thu Jul 22 04:35:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 04:35:07 2021, MaxMem=  4294967296 cpu:        22.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 04:35:07 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 04:39:36 2021, MaxMem=  4294967296 cpu:      4279.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.23D+00 5.08D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.78D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-03 6.13D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 7.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-07 3.77D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.58D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-13 2.42D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-15 3.47D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.21D-16 1.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 04:57:41 2021, MaxMem=  4294967296 cpu:     17326.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 04:57:50 2021, MaxMem=  4294967296 cpu:       147.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 04:57:50 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 05:01:29 2021, MaxMem=  4294967296 cpu:      3490.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.65787167D-01-6.48149373D+00-2.66037522D+00
 Polarizability= 1.71993782D+02-3.05131932D+00 1.53825628D+02
                 4.09031776D+00 2.22237309D+00 1.39678483D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001779   -0.000001852   -0.000016815
      2        6           0.000001683   -0.000000370   -0.000009337
      3        1           0.000013907   -0.000006788   -0.000023759
      4        1          -0.000007143    0.000001906   -0.000015873
      5        1          -0.000005156   -0.000003370   -0.000016863
      6        7          -0.000005308   -0.000001690   -0.000001183
      7        1          -0.000002884    0.000002229   -0.000002324
      8        1          -0.000005425    0.000002380   -0.000006148
      9        6          -0.000000071   -0.000007072   -0.000005027
     10        1           0.000000494    0.000002407   -0.000010576
     11        8           0.000007120   -0.000012075   -0.000009889
     12        1           0.000007994   -0.000015545   -0.000014657
     13        8           0.000003387   -0.000006887   -0.000008062
     14        1          -0.000005238    0.000007949    0.000014069
     15        6          -0.000001683    0.000008722    0.000009996
     16        7           0.000004183    0.000004855    0.000004209
     17        1          -0.000006799    0.000009667    0.000008988
     18        1          -0.000008317    0.000006796    0.000000397
     19        8           0.000005548    0.000000988    0.000011457
     20        6          -0.000006147    0.000002289    0.000010401
     21        1          -0.000001562    0.000008227    0.000015889
     22        6           0.000005362   -0.000000789    0.000007636
     23        1          -0.000015753    0.000002137    0.000004291
     24        8           0.000007803    0.000000010    0.000014952
     25        1           0.000003875   -0.000000575    0.000006396
     26        1           0.000003371    0.000000407    0.000017068
     27       29           0.000005053   -0.000000068    0.000006366
     28       17           0.000003486   -0.000003890    0.000008397
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023759 RMS     0.000008262
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 05:01:29 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000038676 RMS     0.000008119
 Search for a local minimum.
 Step number  26 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .81186D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  6.98D-07 DEPred=-5.17D-07 R=-1.35D+00
 Trust test=-1.35D+00 RLast= 1.43D-02 DXMaxT set to 5.00D-02
 ITU= -1  1  0  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0  0
 ITU=  1  0  1  0 -1  0
     Eigenvalues ---    0.00072   0.00218   0.00253   0.00274   0.00297
     Eigenvalues ---    0.00415   0.00722   0.01230   0.01249   0.01370
     Eigenvalues ---    0.01585   0.02119   0.02532   0.03288   0.03488
     Eigenvalues ---    0.03744   0.03921   0.04496   0.04588   0.04671
     Eigenvalues ---    0.04775   0.04830   0.04865   0.04898   0.04959
     Eigenvalues ---    0.05233   0.05496   0.05705   0.05907   0.05916
     Eigenvalues ---    0.06213   0.07021   0.07418   0.08364   0.09385
     Eigenvalues ---    0.10436   0.12271   0.12672   0.13327   0.13465
     Eigenvalues ---    0.14197   0.14445   0.16635   0.16814   0.16882
     Eigenvalues ---    0.17306   0.17684   0.18677   0.20846   0.23245
     Eigenvalues ---    0.24288   0.24778   0.26362   0.29109   0.31086
     Eigenvalues ---    0.31352   0.34026   0.34613   0.36208   0.36250
     Eigenvalues ---    0.36308   0.36447   0.36472   0.36686   0.36915
     Eigenvalues ---    0.37079   0.38158   0.47477   0.47608   0.47695
     Eigenvalues ---    0.47893   0.49923   0.51512   0.55724   0.56181
     Eigenvalues ---    0.83057   0.85603   0.92983
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23
 RFO step:  Lambda=-2.65073493D-08.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  1.56D-05 SmlDif=  1.00D-05
 RMS Error=  0.3557611776D-04 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.61976    0.26183    0.11494    0.00346
 Iteration  1 RMS(Cart)=  0.00096728 RMS(Int)=  0.00000042
 Iteration  2 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000021
 ITry= 1 IFail=0 DXMaxC= 4.33D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88953  -0.00001  -0.00001   0.00003   0.00001   2.88955
    R2        2.05106   0.00001   0.00001  -0.00002  -0.00001   2.05105
    R3        2.04978   0.00000  -0.00001   0.00001   0.00000   2.04978
    R4        2.04940   0.00000  -0.00001   0.00001   0.00000   2.04939
    R5        2.78668   0.00000  -0.00001   0.00000  -0.00001   2.78667
    R6        2.87016   0.00000   0.00000  -0.00001   0.00000   2.87016
    R7        2.05288   0.00000   0.00001  -0.00001   0.00000   2.05288
    R8        1.90933   0.00000   0.00000   0.00001   0.00001   1.90934
    R9        1.90848   0.00000   0.00000   0.00000   0.00000   1.90848
   R10        3.88596  -0.00002  -0.00001  -0.00002  -0.00003   3.88593
   R11        2.48240   0.00000   0.00001  -0.00002  -0.00001   2.48238
   R12        2.28664   0.00000   0.00000   0.00001   0.00001   2.28665
   R13        1.81274   0.00000   0.00001  -0.00001   0.00000   1.81273
   R14        2.05148   0.00000   0.00000   0.00000   0.00000   2.05148
   R15        2.04970   0.00000   0.00000   0.00000   0.00000   2.04970
   R16        2.88813   0.00000   0.00000   0.00000   0.00000   2.88813
   R17        2.04881   0.00000   0.00000   0.00000   0.00000   2.04881
   R18        1.90821   0.00000   0.00000   0.00000   0.00000   1.90821
   R19        2.77870   0.00000   0.00000  -0.00002  -0.00002   2.77868
   R20        1.90980   0.00001   0.00000   0.00000   0.00000   1.90980
   R21        3.93749   0.00000  -0.00013   0.00037   0.00024   3.93773
   R22        2.30407   0.00000   0.00000   0.00000   0.00000   2.30407
   R23        3.81036   0.00000   0.00003  -0.00016  -0.00012   3.81024
   R24        2.85690   0.00000   0.00000  -0.00001   0.00000   2.85689
   R25        2.05247   0.00000   0.00000   0.00000   0.00000   2.05246
   R26        2.46068   0.00000   0.00000   0.00000  -0.00001   2.46067
   R27        1.81492   0.00000   0.00000   0.00000   0.00000   1.81492
   R28        4.31689   0.00000  -0.00003   0.00022   0.00019   4.31709
    A1        1.94533  -0.00002  -0.00006   0.00016   0.00010   1.94542
    A2        1.90513   0.00001   0.00002  -0.00003  -0.00001   1.90512
    A3        1.94198   0.00001   0.00003  -0.00007  -0.00004   1.94194
    A4        1.90198   0.00001   0.00000  -0.00002  -0.00002   1.90196
    A5        1.89020   0.00001  -0.00005   0.00003  -0.00002   1.89018
    A6        1.87762   0.00000   0.00007  -0.00008  -0.00001   1.87761
    A7        1.94955  -0.00002  -0.00006   0.00006   0.00000   1.94955
    A8        1.92582  -0.00001  -0.00005   0.00001  -0.00004   1.92579
    A9        1.89840   0.00001   0.00006  -0.00008  -0.00002   1.89838
   A10        1.90434   0.00002   0.00002  -0.00015  -0.00013   1.90422
   A11        1.90459   0.00000   0.00002   0.00002   0.00005   1.90463
   A12        1.87970  -0.00001   0.00001   0.00013   0.00015   1.87985
   A13        1.91547   0.00000   0.00003  -0.00002   0.00000   1.91548
   A14        1.91643   0.00001   0.00000  -0.00001  -0.00001   1.91641
   A15        2.02360  -0.00001  -0.00005   0.00008   0.00003   2.02363
   A16        1.84921   0.00000  -0.00001  -0.00002  -0.00003   1.84917
   A17        1.78210   0.00002   0.00014  -0.00040  -0.00026   1.78183
   A18        1.96427  -0.00001  -0.00009   0.00033   0.00024   1.96452
   A19        2.05633   0.00000  -0.00002   0.00010   0.00008   2.05641
   A20        2.14617   0.00001   0.00000  -0.00009  -0.00008   2.14609
   A21        2.08042   0.00000   0.00002  -0.00002   0.00000   2.08042
   A22        1.98773   0.00000   0.00000   0.00002   0.00003   1.98776
   A23        1.90238   0.00000   0.00001  -0.00001   0.00000   1.90238
   A24        1.93877   0.00000   0.00001   0.00001   0.00002   1.93878
   A25        1.89617   0.00000   0.00000   0.00000   0.00000   1.89618
   A26        1.90373   0.00000   0.00000  -0.00001  -0.00001   1.90372
   A27        1.88263   0.00000   0.00000  -0.00001  -0.00001   1.88263
   A28        1.93899   0.00000  -0.00002   0.00002   0.00000   1.93899
   A29        1.91764   0.00000   0.00002   0.00000   0.00002   1.91766
   A30        1.84882   0.00000   0.00002  -0.00005  -0.00003   1.84879
   A31        1.96263   0.00000  -0.00008   0.00015   0.00007   1.96270
   A32        1.91609   0.00001   0.00000  -0.00002  -0.00002   1.91607
   A33        1.93509   0.00000  -0.00002  -0.00006  -0.00008   1.93501
   A34        1.88096   0.00000   0.00007  -0.00002   0.00005   1.88101
   A35        2.03207  -0.00001  -0.00005   0.00010   0.00005   2.03212
   A36        1.94268   0.00000   0.00001   0.00001   0.00002   1.94269
   A37        1.91980   0.00000  -0.00002   0.00007   0.00005   1.91985
   A38        1.90967   0.00000  -0.00001  -0.00003  -0.00004   1.90963
   A39        1.86634   0.00000  -0.00001   0.00000  -0.00001   1.86632
   A40        1.92775   0.00000   0.00001   0.00001   0.00002   1.92777
   A41        1.89675   0.00000   0.00003  -0.00007  -0.00004   1.89672
   A42        2.11658   0.00000  -0.00001   0.00001   0.00000   2.11658
   A43        2.07488   0.00000   0.00001  -0.00001   0.00000   2.07489
   A44        2.09123  -0.00001  -0.00001   0.00000   0.00000   2.09123
   A45        1.98726  -0.00001  -0.00002   0.00000  -0.00002   1.98724
   A46        1.71478  -0.00004  -0.00026   0.00067   0.00041   1.71519
   A47        1.60955   0.00003   0.00010  -0.00018  -0.00008   1.60947
   A48        1.38971   0.00001   0.00003  -0.00007  -0.00005   1.38966
   A49        2.65338   0.00000  -0.00002  -0.00086  -0.00088   2.65250
   A50        1.62911   0.00000   0.00012  -0.00018  -0.00006   1.62905
   A51        3.10449  -0.00003  -0.00023   0.00060   0.00037   3.10486
   A52        3.28587   0.00001   0.00000   0.00021   0.00021   3.28608
    D1        1.06581   0.00000  -0.00092   0.00140   0.00048   1.06629
    D2       -1.05577   0.00000  -0.00087   0.00154   0.00067  -1.05510
    D3       -3.11410   0.00000  -0.00089   0.00141   0.00052  -3.11357
    D4       -1.03600   0.00001  -0.00089   0.00134   0.00045  -1.03555
    D5        3.12561   0.00000  -0.00084   0.00148   0.00064   3.12625
    D6        1.06728   0.00000  -0.00087   0.00136   0.00049   1.06777
    D7       -3.10553   0.00000  -0.00100   0.00150   0.00049  -3.10504
    D8        1.05608   0.00000  -0.00095   0.00164   0.00068   1.05676
    D9       -1.00225   0.00000  -0.00098   0.00151   0.00054  -1.00171
   D10        2.32260   0.00001  -0.00015   0.00228   0.00213   2.32473
   D11        0.29662   0.00001  -0.00015   0.00232   0.00217   0.29879
   D12       -1.95362   0.00003   0.00001   0.00180   0.00182  -1.95180
   D13       -1.82664   0.00000  -0.00024   0.00223   0.00199  -1.82465
   D14        2.43056   0.00000  -0.00024   0.00228   0.00204   2.43260
   D15        0.18032   0.00002  -0.00007   0.00175   0.00168   0.18200
   D16        0.22293   0.00000  -0.00019   0.00232   0.00212   0.22505
   D17       -1.80305   0.00000  -0.00020   0.00237   0.00217  -1.80088
   D18        2.22990   0.00002  -0.00003   0.00185   0.00181   2.23171
   D19       -1.21385  -0.00001  -0.00024  -0.00064  -0.00087  -1.21473
   D20        1.90264  -0.00001  -0.00027  -0.00071  -0.00098   1.90166
   D21        2.92117   0.00000  -0.00014  -0.00062  -0.00076   2.92041
   D22       -0.24553   0.00000  -0.00017  -0.00070  -0.00087  -0.24640
   D23        0.85594   0.00000  -0.00018  -0.00065  -0.00083   0.85511
   D24       -2.31076   0.00000  -0.00022  -0.00072  -0.00094  -2.31170
   D25        1.67477  -0.00001   0.00055  -0.00132  -0.00077   1.67400
   D26       -1.92082   0.00000   0.00047  -0.00207  -0.00160  -1.92242
   D27       -2.52706   0.00000   0.00064  -0.00157  -0.00093  -2.52799
   D28        0.16054   0.00001   0.00057  -0.00232  -0.00176   0.15878
   D29       -0.55195   0.00001   0.00067  -0.00168  -0.00101  -0.55297
   D30        2.13564   0.00001   0.00059  -0.00243  -0.00184   2.13380
   D31       -0.07691   0.00000  -0.00005  -0.00019  -0.00023  -0.07715
   D32        3.08881  -0.00001  -0.00001  -0.00012  -0.00013   3.08868
   D33        0.98132   0.00000   0.00010  -0.00018  -0.00008   0.98124
   D34       -1.08401   0.00000   0.00013  -0.00023  -0.00010  -1.08411
   D35        3.11679   0.00000   0.00011  -0.00017  -0.00006   3.11672
   D36       -1.11596   0.00000   0.00009  -0.00016  -0.00007  -1.11603
   D37        3.10191   0.00000   0.00011  -0.00021  -0.00010   3.10181
   D38        1.01951   0.00000   0.00010  -0.00016  -0.00006   1.01945
   D39        3.09422   0.00000   0.00009  -0.00015  -0.00006   3.09416
   D40        1.02890   0.00000   0.00012  -0.00021  -0.00008   1.02882
   D41       -1.05349   0.00000   0.00010  -0.00015  -0.00005  -1.05354
   D42        0.48598   0.00000   0.00008   0.00008   0.00016   0.48615
   D43        2.58319   0.00000   0.00005   0.00017   0.00022   2.58342
   D44       -1.63901   0.00000   0.00008   0.00010   0.00018  -1.63883
   D45        2.51256   0.00000   0.00011   0.00001   0.00012   2.51268
   D46       -1.67342   0.00000   0.00008   0.00010   0.00018  -1.67324
   D47        0.38756   0.00000   0.00011   0.00003   0.00014   0.38770
   D48       -1.69426   0.00000   0.00019  -0.00007   0.00012  -1.69414
   D49        0.40295   0.00000   0.00015   0.00003   0.00018   0.40313
   D50        2.46393   0.00000   0.00019  -0.00005   0.00014   2.46407
   D51        0.81102   0.00000  -0.00003  -0.00001  -0.00004   0.81098
   D52       -2.47485   0.00000  -0.00003  -0.00022  -0.00025  -2.47510
   D53       -1.12425   0.00000   0.00030  -0.00024   0.00006  -1.12420
   D54        2.96562   0.00001  -0.00008   0.00005  -0.00003   2.96559
   D55       -0.32025   0.00000  -0.00008  -0.00016  -0.00023  -0.32048
   D56        1.03035   0.00000   0.00025  -0.00018   0.00007   1.03042
   D57       -1.22015   0.00001  -0.00004  -0.00003  -0.00007  -1.22022
   D58        1.77716   0.00000  -0.00004  -0.00023  -0.00028   1.77689
   D59        3.12776   0.00001   0.00028  -0.00026   0.00003   3.12779
   D60        0.04484   0.00000   0.00015  -0.00039  -0.00024   0.04460
   D61       -3.13070   0.00000   0.00013  -0.00034  -0.00020  -3.13090
   D62        0.15910   0.00000  -0.00004   0.00030   0.00026   0.15936
   D63       -2.50619   0.00000   0.00002   0.00113   0.00115  -2.50504
   D64        1.80068   0.00000  -0.00022   0.00027   0.00005   1.80073
   D65       -1.30666   0.00000  -0.00020   0.00021   0.00002  -1.30665
   D66       -0.31112   0.00000  -0.00020   0.00021   0.00001  -0.31111
   D67        2.86473   0.00000  -0.00018   0.00016  -0.00003   2.86470
   D68       -2.39225   0.00000  -0.00022   0.00023   0.00001  -2.39224
   D69        0.78360   0.00000  -0.00020   0.00018  -0.00002   0.78357
   D70        3.09312   0.00000  -0.00006   0.00007   0.00001   3.09313
   D71       -0.08191   0.00000  -0.00008   0.00013   0.00004  -0.08187
         Item               Value     Threshold  Converged?
 Maximum Force            0.000039     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.004329     0.001800     NO 
 RMS     Displacement     0.000967     0.001200     YES
 Predicted change in Energy=-8.970865D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 05:01:30 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.053001    1.979208    0.811976
      2          6           0       -2.751620    0.505860    0.535366
      3          1           0       -2.207699    2.611627    0.559918
      4          1           0       -3.285116    2.103564    1.864225
      5          1           0       -3.912893    2.318032    0.244606
      6          7           0       -1.614339    0.021627    1.339525
      7          1           0       -1.849118   -0.864758    1.763867
      8          1           0       -1.440457    0.657994    2.104211
      9          6           0       -2.443633    0.297444   -0.937225
     10          1           0       -3.633026   -0.082196    0.775041
     11          8           0       -3.430062    0.429552   -1.794608
     12          1           0       -4.283142    0.584952   -1.384389
     13          8           0       -1.334322    0.043085   -1.348246
     14          1           0        3.142809    0.089710    1.806464
     15          6           0        3.440019    0.983075    1.266011
     16          7           0        1.100907    1.366035    0.549723
     17          1           0        3.419721    1.829244    1.944293
     18          1           0        1.074946    1.689867    1.505818
     19          8           0        1.661557   -0.718813   -0.944540
     20          6           0        2.495479    1.257793    0.096321
     21          1           0        4.460462    0.856761    0.922210
     22          6           0        2.549817    0.114729   -0.891606
     23          1           0        0.617952    2.067804    0.006001
     24          8           0        3.578821   -0.011807   -1.679444
     25          1           0        2.802096    2.169015   -0.408964
     26          1           0        4.213429    0.705515   -1.607893
     27         29           0        0.094818   -0.440709    0.293774
     28         17           0       -0.165612   -2.676696    0.683000
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529083   0.000000
     3  H    1.085368   2.175019   0.000000
     4  H    1.084698   2.145493   1.766401   0.000000
     5  H    1.084492   2.171879   1.758780   1.750219   0.000000
     6  N    2.485997   1.474640   2.769109   2.720527   3.428654
     7  H    3.231652   2.049956   3.696394   3.298954   4.086254
     8  H    2.452708   2.050260   2.605798   2.355851   3.510953
     9  C    2.501871   1.518821   2.766323   3.437773   2.763733
    10  H    2.141770   1.086338   3.055245   2.466762   2.474021
    11  O    3.055796   2.427938   3.435028   4.026212   2.820971
    12  H    2.877710   2.457087   3.492164   3.722329   2.407130
    13  O    3.371793   2.402268   3.316819   4.286157   3.789669
    14  H    6.553417   6.044267   6.044988   6.736257   7.562258
    15  C    6.584659   6.252837   5.920090   6.844033   7.542591
    16  N    4.207102   3.947413   3.535318   4.637786   5.112493
    17  H    6.572729   6.466983   5.847775   6.710924   7.542882
    18  H    4.195841   4.121438   3.538379   4.394285   5.183028
    19  O    5.708916   4.813115   5.322252   6.350161   6.458404
    20  C    5.640765   5.318855   4.916062   6.103777   6.497178
    21  H    7.597643   7.230969   6.904722   7.901639   8.526871
    22  C    6.145734   5.504041   5.565553   6.752519   6.921859
    23  H    3.759433   3.751521   2.930336   4.322986   4.544018
    24  O    7.358830   6.726652   6.736539   8.009121   8.078112
    25  H    5.984053   5.873807   5.121785   6.498140   6.748365
    26  H    7.763959   7.290084   7.040138   8.380830   8.489350
    27  Cu   4.004159   3.009413   3.832645   4.512604   4.865677
    28  Cl   5.480063   4.103401   5.670241   5.829021   6.259521
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010379   0.000000
     8  H    1.009922   1.612952   0.000000
     9  C    2.438728   3.000009   3.222839   0.000000
    10  H    2.098695   2.184607   2.668695   2.119112   0.000000
    11  O    3.645002   4.103336   4.383093   1.313621   2.627961
    12  H    3.854809   4.235286   4.500725   1.914788   2.351782
    13  O    2.702403   3.282444   3.508395   1.210045   3.131786
    14  H    4.780494   5.082535   4.627951   6.227304   6.856043
    15  C    5.145514   5.624706   4.962590   6.319944   7.169646
    16  N    3.131099   3.892715   3.062072   3.989569   4.955630
    17  H    5.382842   5.920378   5.001873   6.710326   7.400135
    18  H    3.169058   3.891381   2.783898   4.504186   5.083231
    19  O    4.061612   4.436395   4.562123   4.229115   5.603110
    20  C    4.468139   5.114828   4.459033   5.136664   6.309898
    21  H    6.146122   6.594151   6.021419   7.171950   8.149101
    22  C    4.725125   5.230828   5.019197   4.997000   6.406562
    23  H    3.308814   4.216213   3.259923   3.660212   4.825426
    24  O    6.007013   6.484322   6.321221   6.075893   7.618411
    25  H    5.212810   5.963117   5.157373   5.594596   6.919582
    26  H    6.566418   7.112594   6.763756   6.703192   8.238065
    27  Cu   2.056348   2.473839   2.615702   2.916155   3.775840
    28  Cl   3.132217   2.699182   3.842555   4.081668   4.331611
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959257   0.000000
    13  O    2.177320   2.998411   0.000000
    14  H    7.502389   8.097627   5.477141   0.000000
    15  C    7.541339   8.174983   5.523790   1.085598   0.000000
    16  N    5.186769   5.773982   3.358992   2.716204   2.476120
    17  H    7.928307   8.483071   6.052446   1.766821   1.084657
    18  H    5.725059   6.187345   4.081929   2.631909   2.480047
    19  O    5.288283   6.101862   3.117492   3.227358   3.308457
    20  C    6.274842   6.971006   4.269621   2.169802   1.528332
    21  H    8.356075   9.046817   6.276668   1.762521   1.084186
    22  C    6.055863   6.866824   3.911545   2.762580   2.490341
    23  H    4.723609   5.305917   3.121673   3.678237   3.275412
    24  O    7.023710   7.890098   4.924599   3.514537   3.112035
    25  H    6.617064   7.325388   4.744658   3.057403   2.149172
    26  H    7.650750   8.500365   5.593189   3.630878   2.989068
    27  Cu   4.188493   4.799453   2.229961   3.443810   3.763346
    28  Cl   5.142368   5.645042   3.590133   4.456549   5.170532
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745229   0.000000
    18  H    1.009781   2.389489   0.000000
    19  O    2.625594   4.234276   3.485700   0.000000
    20  C    1.470415   2.143776   2.047263   2.384490   0.000000
    21  H    3.418292   1.753146   3.535023   3.714978   2.168889
    22  C    2.396359   3.426167   3.225515   1.219262   1.511804
    23  H    1.010624   3.415230   1.612803   3.123760   2.046799
    24  O    3.606618   4.067709   4.394426   2.171599   2.436977
    25  H    2.111375   2.456567   2.622790   3.150749   1.086118
    26  H    3.844397   3.809299   4.529263   2.996798   2.482078
    27  Cu   2.083758   4.351078   2.639897   2.016292   2.947384
    28  Cl   4.238574   5.894826   4.613337   3.133806   4.786001
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736988   0.000000
    23  H    4.131701   2.890036   0.000000
    24  O    2.881025   1.302133   3.991523   0.000000
    25  H    2.498843   2.125248   2.225517   2.640720   0.000000
    26  H    2.546629   1.905177   4.169885   0.960415   2.360322
    27  Cu   4.597522   2.782204   2.578589   4.026887   3.825422
    28  Cl   5.826071   4.200594   4.856190   5.167548   5.786242
                   26         27         28
    26  H    0.000000
    27  Cu   4.679009   0.000000
    28  Cl   5.988618   2.284504   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.25D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.127933   -1.867760   -0.843335
      2          6           0       -2.777509   -0.418572   -0.503994
      3          1           0       -2.299841   -2.536656   -0.631517
      4          1           0       -3.376232   -1.936543   -1.896989
      5          1           0       -3.991205   -2.205780   -0.280640
      6          7           0       -1.635265    0.067009   -1.300268
      7          1           0       -1.847290    0.978702   -1.680700
      8          1           0       -1.490360   -0.538626   -2.095347
      9          6           0       -2.445790   -0.287466    0.972350
     10          1           0       -3.642920    0.206565   -0.704984
     11          8           0       -3.425657   -0.428518    1.835812
     12          1           0       -4.287956   -0.538748    1.430271
     13          8           0       -1.324306   -0.086308    1.379804
     14          1           0        3.111596   -0.125158   -1.832723
     15          6           0        3.387171   -1.051057   -1.337453
     16          7           0        1.045885   -1.394701   -0.608443
     17          1           0        3.332483   -1.864196   -2.053201
     18          1           0        0.998540   -1.673377   -1.577853
     19          8           0        1.688892    0.601253    0.971574
     20          6           0        2.448415   -1.350114   -0.169078
     21          1           0        4.415049   -0.971944   -1.001793
     22          6           0        2.550041   -0.255780    0.869025
     23          1           0        0.547741   -2.105566   -0.090868
     24          8           0        3.591729   -0.197082    1.648120
     25          1           0        2.732420   -2.292517    0.290128
     26          1           0        4.202772   -0.929454    1.535617
     27         29           0        0.099717    0.428345   -0.257271
     28         17           0       -0.095446    2.686758   -0.540889
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7411035      0.3381216      0.3073548
 Leave Link  202 at Thu Jul 22 05:01:30 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.1106885293 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.80D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.02%
 GePol: Cavity surface area                          =    295.975 Ang**2
 GePol: Cavity volume                                =    305.804 Ang**3
 Leave Link  301 at Thu Jul 22 05:01:30 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.62D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 05:01:31 2021, MaxMem=  4294967296 cpu:        18.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 05:01:31 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000110    0.000076    0.000026 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 05:01:33 2021, MaxMem=  4294967296 cpu:        15.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   2169.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.99D-15 for   2169    847.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   2169.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.05D-11 for   2193   1556.
 E= -2747.58526079455    
 DIIS: error= 1.34D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58526079455     IErMin= 1 ErrMin= 1.34D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-05 BMatP= 2.52D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=5.47D-05 MaxDP=6.08D-03              OVMax= 2.95D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.31D-05    CP:  1.00D+00
 E= -2747.58526302204     Delta-E=       -0.000002227493 Rises=F Damp=F
 DIIS: error= 6.55D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58526302204     IErMin= 2 ErrMin= 6.55D-06
 ErrMax= 6.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-07 BMatP= 2.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-01 0.103D+01
 Coeff:     -0.254D-01 0.103D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=5.13D-04 DE=-2.23D-06 OVMax= 6.21D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.40D-06    CP:  1.00D+00  1.01D+00
 E= -2747.58526310325     Delta-E=       -0.000000081212 Rises=F Damp=F
 DIIS: error= 1.62D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58526310325     IErMin= 3 ErrMin= 1.62D-06
 ErrMax= 1.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 1.47D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.436D-02-0.479D-02 0.101D+01
 Coeff:     -0.436D-02-0.479D-02 0.101D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=5.47D-04 DE=-8.12D-08 OVMax= 3.07D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.61D-06    CP:  1.00D+00  1.05D+00  9.63D-01
 E= -2747.58526310769     Delta-E=       -0.000000004439 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58526310769     IErMin= 4 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-08 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.212D-03-0.120D+00 0.606D+00 0.514D+00
 Coeff:      0.212D-03-0.120D+00 0.606D+00 0.514D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=2.62D-04 DE=-4.44D-09 OVMax= 1.69D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.00D-07    CP:  1.00D+00  1.03D+00  1.03D+00  5.03D-01
 E= -2747.58526311159     Delta-E=       -0.000000003897 Rises=F Damp=F
 DIIS: error= 8.36D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58526311159     IErMin= 5 ErrMin= 8.36D-07
 ErrMax= 8.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.53D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.363D-03-0.435D-01 0.150D+00 0.177D+00 0.716D+00
 Coeff:      0.363D-03-0.435D-01 0.150D+00 0.177D+00 0.716D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.44D-07 MaxDP=4.83D-05 DE=-3.90D-09 OVMax= 1.88D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.00D+00  1.03D+00  1.05D+00  6.06D-01  8.84D-01
 E= -2747.58526311259     Delta-E=       -0.000000001003 Rises=F Damp=F
 DIIS: error= 8.31D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58526311259     IErMin= 6 ErrMin= 8.31D-07
 ErrMax= 8.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-10 BMatP= 1.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-04 0.256D-01-0.150D+00-0.115D+00 0.219D+00 0.102D+01
 Coeff:      0.351D-04 0.256D-01-0.150D+00-0.115D+00 0.219D+00 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.55D-07 MaxDP=7.91D-05 DE=-1.00D-09 OVMax= 2.97D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.60D-07    CP:  1.00D+00  1.03D+00  1.05D+00  5.69D-01  1.25D+00
                    CP:  1.63D+00
 E= -2747.58526311396     Delta-E=       -0.000000001366 Rises=F Damp=F
 DIIS: error= 7.28D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58526311396     IErMin= 7 ErrMin= 7.28D-07
 ErrMax= 7.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-10 BMatP= 7.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-03 0.472D-01-0.196D+00-0.196D+00-0.404D+00 0.545D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.250D-03 0.472D-01-0.196D+00-0.196D+00-0.404D+00 0.545D+00
 Coeff:      0.120D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.34D-07 MaxDP=1.11D-04 DE=-1.37D-09 OVMax= 4.65D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  1.00D+00  1.04D+00  1.00D+00  6.45D-01  1.66D+00
                    CP:  2.89D+00  1.85D+00
 E= -2747.58526311568     Delta-E=       -0.000000001716 Rises=F Damp=F
 DIIS: error= 5.79D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58526311568     IErMin= 8 ErrMin= 5.79D-07
 ErrMax= 5.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 5.62D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03-0.177D-01 0.129D+00 0.914D-01-0.373D+00-0.123D+01
 Coeff-Com:  0.357D+00 0.204D+01
 Coeff:     -0.126D-03-0.177D-01 0.129D+00 0.914D-01-0.373D+00-0.123D+01
 Coeff:      0.357D+00 0.204D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=1.98D-04 DE=-1.72D-09 OVMax= 9.52D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.86D-07    CP:  1.00D+00  1.05D+00  9.35D-01  7.17D-01  2.50D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58526311825     Delta-E=       -0.000000002578 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58526311825     IErMin= 9 ErrMin= 2.78D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 3.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-03-0.395D-01 0.185D+00 0.173D+00 0.102D+00-0.915D+00
 Coeff-Com: -0.671D+00 0.946D+00 0.122D+01
 Coeff:      0.110D-03-0.395D-01 0.185D+00 0.173D+00 0.102D+00-0.915D+00
 Coeff:     -0.671D+00 0.946D+00 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.79D-04 DE=-2.58D-09 OVMax= 7.47D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.00D+00  1.05D+00  8.94D-01  8.17D-01  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00
 E= -2747.58526311903     Delta-E=       -0.000000000773 Rises=F Damp=F
 DIIS: error= 6.12D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58526311903     IErMin=10 ErrMin= 6.12D-08
 ErrMax= 6.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.622D-04-0.115D-01 0.447D-01 0.491D-01 0.973D-01-0.107D+00
 Coeff-Com: -0.331D+00 0.328D-02 0.447D+00 0.808D+00
 Coeff:      0.622D-04-0.115D-01 0.447D-01 0.491D-01 0.973D-01-0.107D+00
 Coeff:     -0.331D+00 0.328D-02 0.447D+00 0.808D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=3.52D-05 DE=-7.73D-10 OVMax= 1.43D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.50D-08    CP:  1.00D+00  1.05D+00  8.83D-01  8.40D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.24D+00
 E= -2747.58526311901     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 3.15D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2747.58526311903     IErMin=11 ErrMin= 3.15D-08
 ErrMax= 3.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-12 BMatP= 1.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-05 0.438D-02-0.234D-01-0.186D-01 0.547D-02 0.153D+00
 Coeff-Com:  0.281D-01-0.177D+00-0.113D+00 0.235D+00 0.906D+00
 Coeff:     -0.359D-05 0.438D-02-0.234D-01-0.186D-01 0.547D-02 0.153D+00
 Coeff:      0.281D-01-0.177D+00-0.113D+00 0.235D+00 0.906D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.54D-08 MaxDP=1.43D-05 DE= 1.82D-11 OVMax= 2.76D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  1.05D+00  8.80D-01  8.53D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.31D+00
                    CP:  1.22D+00
 E= -2747.58526311906     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58526311906     IErMin=12 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-13 BMatP= 2.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.664D-05 0.238D-02-0.112D-01-0.971D-02-0.790D-02 0.593D-01
 Coeff-Com:  0.336D-01-0.524D-01-0.745D-01 0.286D-02 0.277D+00 0.781D+00
 Coeff:     -0.664D-05 0.238D-02-0.112D-01-0.971D-02-0.790D-02 0.593D-01
 Coeff:      0.336D-01-0.524D-01-0.745D-01 0.286D-02 0.277D+00 0.781D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=1.91D-06 DE=-5.37D-11 OVMax= 5.84D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  1.06D+00  8.81D-01  8.56D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.32D+00
                    CP:  1.23D+00  1.35D+00
 E= -2747.58526311902     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 2.60D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58526311906     IErMin=13 ErrMin= 2.60D-08
 ErrMax= 2.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-13 BMatP= 8.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-06-0.131D-02 0.739D-02 0.601D-02-0.602D-02-0.506D-01
 Coeff-Com: -0.719D-02 0.693D-01 0.297D-01-0.105D+00-0.334D+00 0.224D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.495D-06-0.131D-02 0.739D-02 0.601D-02-0.602D-02-0.506D-01
 Coeff:     -0.719D-02 0.693D-01 0.297D-01-0.105D+00-0.334D+00 0.224D+00
 Coeff:      0.117D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.57D-06 DE= 4.09D-11 OVMax= 9.21D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.47D-09    CP:  1.00D+00  1.06D+00  8.81D-01  8.58D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.34D+00
                    CP:  1.28D+00  1.70D+00  1.95D+00
 E= -2747.58526311901     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 2.31D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58526311906     IErMin=14 ErrMin= 2.31D-08
 ErrMax= 2.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-13 BMatP= 5.61D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.509D-05-0.215D-02 0.103D-01 0.886D-02 0.510D-02-0.580D-01
 Coeff-Com: -0.277D-01 0.561D-01 0.654D-01-0.241D-01-0.287D+00-0.568D+00
 Coeff-Com:  0.266D+00 0.156D+01
 Coeff:      0.509D-05-0.215D-02 0.103D-01 0.886D-02 0.510D-02-0.580D-01
 Coeff:     -0.277D-01 0.561D-01 0.654D-01-0.241D-01-0.287D+00-0.568D+00
 Coeff:      0.266D+00 0.156D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=5.25D-06 DE= 6.37D-12 OVMax= 1.46D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.89D-09    CP:  1.00D+00  1.06D+00  8.80D-01  8.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.18D+00  1.38D+00
                    CP:  1.41D+00  1.98D+00  2.75D+00  2.79D+00
 E= -2747.58526311902     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.58526311906     IErMin=15 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 3.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-05 0.229D-03-0.210D-02-0.185D-02 0.953D-02 0.175D-01
 Coeff-Com: -0.277D-02-0.422D-01 0.496D-02 0.884D-01 0.180D+00-0.479D+00
 Coeff-Com: -0.966D+00 0.700D+00 0.149D+01
 Coeff:      0.286D-05 0.229D-03-0.210D-02-0.185D-02 0.953D-02 0.175D-01
 Coeff:     -0.277D-02-0.422D-01 0.496D-02 0.884D-01 0.180D+00-0.479D+00
 Coeff:     -0.966D+00 0.700D+00 0.149D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.74D-08 MaxDP=4.99D-06 DE=-1.82D-12 OVMax= 1.88D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.06D+00  8.79D-01  8.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.21D+00  1.41D+00
                    CP:  1.59D+00  2.09D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2747.58526311895     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 7.70D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.58526311906     IErMin=16 ErrMin= 7.70D-09
 ErrMax= 7.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 2.13D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-05 0.127D-02-0.646D-02-0.580D-02 0.181D-02 0.363D-01
 Coeff-Com:  0.169D-01-0.484D-01-0.339D-01 0.479D-01 0.229D+00 0.109D+00
 Coeff-Com: -0.526D+00-0.550D+00 0.591D+00 0.114D+01
 Coeff:     -0.168D-05 0.127D-02-0.646D-02-0.580D-02 0.181D-02 0.363D-01
 Coeff:      0.169D-01-0.484D-01-0.339D-01 0.479D-01 0.229D+00 0.109D+00
 Coeff:     -0.526D+00-0.550D+00 0.591D+00 0.114D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.37D-08 MaxDP=3.01D-06 DE= 6.18D-11 OVMax= 1.17D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.11D-09    CP:  1.00D+00  1.06D+00  8.78D-01  8.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.43D+00
                    CP:  1.71D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2747.58526311906     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 2.27D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=12 EnMin= -2747.58526311906     IErMin=17 ErrMin= 2.27D-09
 ErrMax= 2.27D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 6.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.863D-06 0.235D-03-0.102D-02-0.101D-02-0.951D-03 0.384D-02
 Coeff-Com:  0.527D-02-0.362D-02-0.813D-02-0.471D-02 0.168D-01 0.101D+00
 Coeff-Com:  0.599D-01-0.233D+00-0.141D+00 0.241D+00 0.965D+00
 Coeff:     -0.863D-06 0.235D-03-0.102D-02-0.101D-02-0.951D-03 0.384D-02
 Coeff:      0.527D-02-0.362D-02-0.813D-02-0.471D-02 0.168D-01 0.101D+00
 Coeff:      0.599D-01-0.233D+00-0.141D+00 0.241D+00 0.965D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=7.61D-09 MaxDP=1.18D-06 DE=-1.01D-10 OVMax= 2.37D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.99D-09    CP:  1.00D+00  1.06D+00  8.77D-01  8.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  1.44D+00
                    CP:  1.74D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.62D+00
 E= -2747.58526311899     Delta-E=        0.000000000062 Rises=F Damp=F
 DIIS: error= 1.42D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=12 EnMin= -2747.58526311906     IErMin=18 ErrMin= 1.42D-09
 ErrMax= 1.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-15 BMatP= 1.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.22D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.23D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.28D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.323D-04-0.435D-03-0.141D-02 0.875D-03 0.241D-02 0.179D-03
 Coeff-Com: -0.669D-02-0.191D-01 0.102D-01 0.893D-01 0.379D-01-0.140D+00
 Coeff-Com: -0.177D+00 0.229D+00 0.975D+00
 Coeff:     -0.323D-04-0.435D-03-0.141D-02 0.875D-03 0.241D-02 0.179D-03
 Coeff:     -0.669D-02-0.191D-01 0.102D-01 0.893D-01 0.379D-01-0.140D+00
 Coeff:     -0.177D+00 0.229D+00 0.975D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=3.19D-09 MaxDP=4.38D-07 DE= 6.18D-11 OVMax= 7.13D-08

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58526312     A.U. after   18 cycles
            NFock= 18  Conv=0.32D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141448841D+03 PE=-9.649380726925D+03 EE= 2.591543326436D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 05:04:14 2021, MaxMem=  4294967296 cpu:      2545.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13364085D+03


 **** Warning!!: The largest beta MO coefficient is  0.13291730D+03

 Leave Link  801 at Thu Jul 22 05:04:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 05:04:16 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 05:04:16 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 05:08:45 2021, MaxMem=  4294967296 cpu:      4267.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.23D+00 5.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-03 6.16D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 7.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-07 3.77D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.58D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-11 4.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-13 2.43D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-15 3.14D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 05:26:42 2021, MaxMem=  4294967296 cpu:     17219.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 05:26:51 2021, MaxMem=  4294967296 cpu:       144.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 05:26:51 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 05:30:28 2021, MaxMem=  4294967296 cpu:      3458.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.67014832D-01-6.48079406D+00-2.66171475D+00
 Polarizability= 1.71994472D+02-3.04294352D+00 1.53828200D+02
                 4.08657871D+00 2.22305955D+00 1.39682974D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000002349   -0.000002817   -0.000014352
      2        6          -0.000001262   -0.000002534   -0.000008667
      3        1          -0.000000611   -0.000002866   -0.000015928
      4        1          -0.000007044    0.000000901   -0.000015204
      5        1          -0.000001884   -0.000003716   -0.000016981
      6        7          -0.000003320    0.000000501   -0.000003875
      7        1          -0.000002653    0.000002172   -0.000002114
      8        1          -0.000006504    0.000002054   -0.000005248
      9        6           0.000002891   -0.000005890   -0.000007015
     10        1          -0.000000704   -0.000000210   -0.000010543
     11        8           0.000007054   -0.000010667   -0.000010296
     12        1           0.000006457   -0.000013627   -0.000015455
     13        8           0.000004875   -0.000007043   -0.000005384
     14        1          -0.000005394    0.000008015    0.000013001
     15        6          -0.000002913    0.000008114    0.000010953
     16        7           0.000002238    0.000003944    0.000003030
     17        1          -0.000006973    0.000009217    0.000009230
     18        1          -0.000006878    0.000005639    0.000000638
     19        8           0.000005333    0.000000318    0.000011046
     20        6          -0.000002927    0.000002245    0.000008892
     21        1          -0.000002162    0.000007694    0.000015550
     22        6           0.000005427   -0.000000058    0.000009157
     23        1          -0.000002679   -0.000000635   -0.000000755
     24        8           0.000007256    0.000000160    0.000014533
     25        1           0.000002434    0.000000358    0.000006635
     26        1           0.000005145    0.000001040    0.000016262
     27       29           0.000003766   -0.000000763    0.000005094
     28       17           0.000003381   -0.000001544    0.000007797
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016981 RMS     0.000007309
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 05:30:28 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000010234 RMS     0.000002589
 Search for a local minimum.
 Step number  27 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25893D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.91D-07 DEPred=-8.97D-08 R=-3.24D+00
 Trust test=-3.24D+00 RLast= 7.65D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1  1  0  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0  0
 ITU=  0  1  0  1  0 -1  0
     Eigenvalues ---    0.00077   0.00218   0.00251   0.00274   0.00296
     Eigenvalues ---    0.00416   0.00727   0.01230   0.01249   0.01372
     Eigenvalues ---    0.01585   0.02118   0.02535   0.03288   0.03492
     Eigenvalues ---    0.03746   0.03923   0.04495   0.04589   0.04671
     Eigenvalues ---    0.04775   0.04829   0.04869   0.04899   0.04960
     Eigenvalues ---    0.05236   0.05499   0.05706   0.05912   0.05924
     Eigenvalues ---    0.06213   0.07021   0.07417   0.08367   0.09385
     Eigenvalues ---    0.10450   0.12272   0.12671   0.13328   0.13463
     Eigenvalues ---    0.14196   0.14459   0.16632   0.16821   0.16886
     Eigenvalues ---    0.17308   0.17690   0.18710   0.20847   0.23369
     Eigenvalues ---    0.24293   0.24785   0.26423   0.29110   0.31084
     Eigenvalues ---    0.31419   0.34029   0.34619   0.36208   0.36253
     Eigenvalues ---    0.36306   0.36447   0.36472   0.36697   0.36916
     Eigenvalues ---    0.37078   0.38277   0.47475   0.47608   0.47703
     Eigenvalues ---    0.47893   0.49935   0.51515   0.55723   0.56178
     Eigenvalues ---    0.83057   0.85597   0.92974
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.15590502D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.56D-05 SmlDif=  1.00D-05
 RMS Error=  0.1387277075D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.54786   -0.61958    0.07525   -0.00512    0.00159
 Iteration  1 RMS(Cart)=  0.00045652 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000014 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 1.95D-03 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88955   0.00000   0.00001   0.00000   0.00001   2.88956
    R2        2.05105   0.00000  -0.00001   0.00000  -0.00001   2.05104
    R3        2.04978   0.00000   0.00000   0.00000   0.00000   2.04979
    R4        2.04939   0.00000   0.00000   0.00000   0.00000   2.04939
    R5        2.78667   0.00000   0.00000   0.00000   0.00000   2.78666
    R6        2.87016   0.00000   0.00000   0.00000   0.00000   2.87016
    R7        2.05288   0.00000   0.00000   0.00000   0.00000   2.05288
    R8        1.90934   0.00000   0.00001   0.00000   0.00001   1.90935
    R9        1.90848   0.00000   0.00000   0.00000   0.00000   1.90847
   R10        3.88593   0.00000  -0.00001   0.00000  -0.00001   3.88592
   R11        2.48238   0.00000   0.00000   0.00000   0.00000   2.48238
   R12        2.28665   0.00000   0.00000   0.00000   0.00000   2.28666
   R13        1.81273   0.00000   0.00000   0.00000   0.00000   1.81273
   R14        2.05148   0.00000   0.00000   0.00000   0.00000   2.05148
   R15        2.04970   0.00000   0.00000   0.00000   0.00000   2.04971
   R16        2.88813   0.00000   0.00000   0.00000   0.00000   2.88813
   R17        2.04881   0.00000   0.00000   0.00000   0.00000   2.04882
   R18        1.90821   0.00000   0.00000   0.00000   0.00000   1.90821
   R19        2.77868   0.00000  -0.00002   0.00000  -0.00001   2.77867
   R20        1.90980   0.00000   0.00000   0.00000   0.00000   1.90980
   R21        3.93773   0.00000   0.00010   0.00001   0.00011   3.93785
   R22        2.30407   0.00000   0.00000   0.00000   0.00000   2.30407
   R23        3.81024   0.00000  -0.00004  -0.00001  -0.00005   3.81019
   R24        2.85689   0.00000   0.00000   0.00000  -0.00001   2.85689
   R25        2.05246   0.00000   0.00000   0.00000   0.00000   2.05246
   R26        2.46067   0.00000  -0.00001   0.00000  -0.00001   2.46067
   R27        1.81492   0.00000   0.00000   0.00000   0.00000   1.81492
   R28        4.31709   0.00000   0.00009   0.00000   0.00010   4.31718
    A1        1.94542  -0.00001   0.00005  -0.00001   0.00005   1.94547
    A2        1.90512   0.00000   0.00000   0.00000   0.00000   1.90512
    A3        1.94194   0.00000  -0.00002   0.00001  -0.00002   1.94192
    A4        1.90196   0.00000  -0.00001   0.00000  -0.00001   1.90195
    A5        1.89018   0.00000  -0.00002   0.00000  -0.00002   1.89016
    A6        1.87761   0.00000   0.00000   0.00000   0.00000   1.87761
    A7        1.94955  -0.00001   0.00000  -0.00001  -0.00001   1.94954
    A8        1.92579   0.00000  -0.00002   0.00001  -0.00001   1.92578
    A9        1.89838   0.00000  -0.00002   0.00000  -0.00001   1.89837
   A10        1.90422   0.00001  -0.00006   0.00000  -0.00006   1.90415
   A11        1.90463   0.00000   0.00002   0.00001   0.00002   1.90466
   A12        1.87985   0.00000   0.00008   0.00000   0.00008   1.87993
   A13        1.91548   0.00000  -0.00001   0.00000   0.00000   1.91547
   A14        1.91641   0.00000  -0.00001  -0.00001  -0.00001   1.91640
   A15        2.02363   0.00001   0.00002   0.00001   0.00003   2.02366
   A16        1.84917   0.00000  -0.00002   0.00000  -0.00002   1.84915
   A17        1.78183   0.00000  -0.00011   0.00000  -0.00012   1.78172
   A18        1.96452  -0.00001   0.00011   0.00000   0.00011   1.96462
   A19        2.05641   0.00000   0.00004   0.00000   0.00004   2.05645
   A20        2.14609   0.00000  -0.00004   0.00000  -0.00004   2.14605
   A21        2.08042   0.00000   0.00000   0.00000   0.00000   2.08042
   A22        1.98776   0.00000   0.00002   0.00000   0.00002   1.98778
   A23        1.90238   0.00000   0.00000   0.00000   0.00000   1.90238
   A24        1.93878   0.00000   0.00002   0.00000   0.00001   1.93879
   A25        1.89618   0.00000   0.00000   0.00000   0.00000   1.89618
   A26        1.90372   0.00000  -0.00001   0.00000  -0.00001   1.90371
   A27        1.88263   0.00000   0.00000   0.00000   0.00000   1.88263
   A28        1.93899   0.00000  -0.00001   0.00000   0.00000   1.93899
   A29        1.91766   0.00000   0.00002   0.00000   0.00001   1.91767
   A30        1.84879   0.00000  -0.00001   0.00000  -0.00001   1.84878
   A31        1.96270   0.00000   0.00008   0.00000   0.00007   1.96277
   A32        1.91607   0.00000  -0.00002   0.00000  -0.00002   1.91605
   A33        1.93501   0.00000  -0.00005   0.00000  -0.00005   1.93497
   A34        1.88101   0.00000  -0.00002   0.00001  -0.00001   1.88100
   A35        2.03212   0.00000   0.00002   0.00001   0.00002   2.03214
   A36        1.94269   0.00000   0.00001   0.00000   0.00001   1.94270
   A37        1.91985   0.00000   0.00003   0.00001   0.00004   1.91989
   A38        1.90963   0.00000  -0.00003   0.00000  -0.00002   1.90960
   A39        1.86632   0.00000  -0.00002   0.00000  -0.00002   1.86630
   A40        1.92777   0.00000   0.00002   0.00000   0.00002   1.92778
   A41        1.89672   0.00000  -0.00001   0.00000  -0.00002   1.89670
   A42        2.11658   0.00000  -0.00001   0.00000  -0.00001   2.11657
   A43        2.07489   0.00000   0.00001   0.00000   0.00001   2.07489
   A44        2.09123   0.00000   0.00000   0.00000   0.00000   2.09123
   A45        1.98724   0.00000  -0.00002   0.00000  -0.00002   1.98722
   A46        1.71519  -0.00001   0.00017   0.00002   0.00019   1.71538
   A47        1.60947   0.00001  -0.00002  -0.00001  -0.00003   1.60944
   A48        1.38966   0.00000  -0.00003   0.00000  -0.00004   1.38963
   A49        2.65250   0.00000  -0.00033   0.00000  -0.00033   2.65217
   A50        1.62905   0.00000  -0.00004  -0.00001  -0.00004   1.62900
   A51        3.10486  -0.00001   0.00014   0.00001   0.00015   3.10501
   A52        3.28608   0.00000   0.00007  -0.00001   0.00006   3.28613
    D1        1.06629   0.00000   0.00023  -0.00002   0.00021   1.06649
    D2       -1.05510   0.00000   0.00031  -0.00001   0.00030  -1.05480
    D3       -3.11357   0.00000   0.00024  -0.00002   0.00022  -3.11335
    D4       -1.03555   0.00000   0.00021  -0.00001   0.00019  -1.03536
    D5        3.12625   0.00000   0.00029   0.00000   0.00029   3.12654
    D6        1.06777   0.00000   0.00022  -0.00001   0.00021   1.06798
    D7       -3.10504   0.00000   0.00023  -0.00002   0.00021  -3.10483
    D8        1.05676   0.00000   0.00031  -0.00001   0.00030   1.05707
    D9       -1.00171   0.00000   0.00024  -0.00002   0.00022  -1.00149
   D10        2.32473   0.00000   0.00091   0.00002   0.00093   2.32565
   D11        0.29879   0.00000   0.00094   0.00002   0.00096   0.29975
   D12       -1.95180   0.00001   0.00077   0.00002   0.00080  -1.95101
   D13       -1.82465   0.00000   0.00085   0.00001   0.00086  -1.82379
   D14        2.43260   0.00000   0.00088   0.00002   0.00089   2.43349
   D15        0.18200   0.00001   0.00071   0.00002   0.00073   0.18274
   D16        0.22505   0.00000   0.00092   0.00002   0.00094   0.22599
   D17       -1.80088   0.00000   0.00095   0.00002   0.00097  -1.79991
   D18        2.23171   0.00001   0.00078   0.00002   0.00081   2.23252
   D19       -1.21473   0.00000  -0.00047  -0.00003  -0.00049  -1.21522
   D20        1.90166   0.00000  -0.00052  -0.00002  -0.00054   1.90112
   D21        2.92041   0.00000  -0.00042  -0.00001  -0.00043   2.91998
   D22       -0.24640   0.00000  -0.00047   0.00000  -0.00047  -0.24687
   D23        0.85511   0.00000  -0.00045  -0.00002  -0.00047   0.85464
   D24       -2.31170   0.00000  -0.00051  -0.00001  -0.00052  -2.31221
   D25        1.67400   0.00000  -0.00022  -0.00003  -0.00025   1.67375
   D26       -1.92242   0.00000  -0.00052  -0.00003  -0.00055  -1.92297
   D27       -2.52799   0.00000  -0.00029  -0.00002  -0.00031  -2.52830
   D28        0.15878   0.00000  -0.00059  -0.00002  -0.00061   0.15817
   D29       -0.55297   0.00000  -0.00033  -0.00003  -0.00036  -0.55332
   D30        2.13380   0.00000  -0.00063  -0.00002  -0.00065   2.13314
   D31       -0.07715   0.00000  -0.00016  -0.00002  -0.00018  -0.07732
   D32        3.08868   0.00000  -0.00011  -0.00003  -0.00013   3.08854
   D33        0.98124   0.00000  -0.00002  -0.00005  -0.00007   0.98117
   D34       -1.08411   0.00000  -0.00002  -0.00005  -0.00007  -1.08418
   D35        3.11672   0.00000  -0.00001  -0.00005  -0.00006   3.11666
   D36       -1.11603   0.00000  -0.00002  -0.00004  -0.00007  -1.11610
   D37        3.10181   0.00000  -0.00003  -0.00004  -0.00007   3.10174
   D38        1.01945   0.00000  -0.00001  -0.00004  -0.00006   1.01939
   D39        3.09416   0.00000  -0.00001  -0.00005  -0.00006   3.09411
   D40        1.02882   0.00000  -0.00001  -0.00005  -0.00006   1.02875
   D41       -1.05354   0.00000   0.00000  -0.00005  -0.00005  -1.05359
   D42        0.48615   0.00000   0.00025  -0.00002   0.00023   0.48638
   D43        2.58342   0.00000   0.00028  -0.00001   0.00027   2.58369
   D44       -1.63883   0.00000   0.00026  -0.00002   0.00024  -1.63859
   D45        2.51268   0.00000   0.00023  -0.00002   0.00021   2.51289
   D46       -1.67324   0.00000   0.00027  -0.00002   0.00025  -1.67298
   D47        0.38770   0.00000   0.00025  -0.00002   0.00023   0.38793
   D48       -1.69414   0.00000   0.00017  -0.00001   0.00016  -1.69398
   D49        0.40313   0.00000   0.00020   0.00000   0.00020   0.40333
   D50        2.46407   0.00000   0.00018  -0.00001   0.00017   2.46424
   D51        0.81098   0.00000  -0.00018   0.00000  -0.00019   0.81079
   D52       -2.47510   0.00000  -0.00025   0.00000  -0.00025  -2.47534
   D53       -1.12420   0.00000  -0.00019  -0.00002  -0.00021  -1.12441
   D54        2.96559   0.00000  -0.00014  -0.00001  -0.00015   2.96544
   D55       -0.32048   0.00000  -0.00021   0.00000  -0.00021  -0.32069
   D56        1.03042   0.00000  -0.00015  -0.00003  -0.00018   1.03024
   D57       -1.22022   0.00000  -0.00020  -0.00001  -0.00021  -1.22043
   D58        1.77689   0.00000  -0.00027   0.00000  -0.00027   1.77662
   D59        3.12779   0.00000  -0.00021  -0.00003  -0.00024   3.12755
   D60        0.04460   0.00000  -0.00010  -0.00002  -0.00012   0.04448
   D61       -3.13090   0.00000  -0.00008  -0.00002  -0.00010  -3.13100
   D62        0.15936   0.00000   0.00017   0.00001   0.00019   0.15955
   D63       -2.50504   0.00000   0.00050   0.00001   0.00051  -2.50452
   D64        1.80073   0.00000  -0.00006   0.00002  -0.00005   1.80068
   D65       -1.30665   0.00000  -0.00009   0.00001  -0.00008  -1.30672
   D66       -0.31111   0.00000  -0.00008   0.00002  -0.00007  -0.31118
   D67        2.86470   0.00000  -0.00011   0.00001  -0.00010   2.86460
   D68       -2.39224   0.00000  -0.00008   0.00002  -0.00006  -2.39230
   D69        0.78357   0.00000  -0.00011   0.00002  -0.00009   0.78348
   D70        3.09313   0.00000  -0.00002   0.00002   0.00000   3.09313
   D71       -0.08187   0.00000   0.00000   0.00002   0.00002  -0.08184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000010     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.001953     0.001800     NO 
 RMS     Displacement     0.000457     0.001200     YES
 Predicted change in Energy=-1.437124D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul 22 05:30:28 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.052431    1.979456    0.811755
      2          6           0       -2.751729    0.505917    0.535402
      3          1           0       -2.207019    2.611525    0.559208
      4          1           0       -3.284083    2.104167    1.864066
      5          1           0       -3.912423    2.318448    0.244642
      6          7           0       -1.614484    0.021396    1.339436
      7          1           0       -1.849225   -0.865222    1.763320
      8          1           0       -1.440767    0.657394    2.104464
      9          6           0       -2.444005    0.297090   -0.937188
     10          1           0       -3.633346   -0.081701    0.775380
     11          8           0       -3.430562    0.428899   -1.794467
     12          1           0       -4.283624    0.584229   -1.384187
     13          8           0       -1.334731    0.042705   -1.348301
     14          1           0        3.142527    0.089509    1.806510
     15          6           0        3.439919    0.982885    1.266177
     16          7           0        1.100916    1.366249    0.549745
     17          1           0        3.419716    1.828981    1.944555
     18          1           0        1.074887    1.690136    1.505820
     19          8           0        1.661395   -0.718400   -0.944799
     20          6           0        2.495508    1.257909    0.096456
     21          1           0        4.460365    0.856445    0.922429
     22          6           0        2.549751    0.115030   -0.891687
     23          1           0        0.618061    2.068028    0.005946
     24          8           0        3.578745   -0.011448   -1.679541
     25          1           0        2.802304    2.169172   -0.408644
     26          1           0        4.213418    0.705800   -1.607820
     27         29           0        0.094763   -0.440509    0.293655
     28         17           0       -0.165055   -2.676581    0.683104
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529088   0.000000
     3  H    1.085363   2.175054   0.000000
     4  H    1.084700   2.145495   1.766390   0.000000
     5  H    1.084490   2.171870   1.758763   1.750217   0.000000
     6  N    2.485988   1.474638   2.769228   2.720429   3.428636
     7  H    3.231930   2.049956   3.696711   3.299429   4.086431
     8  H    2.452836   2.050250   2.606451   2.355579   3.511000
     9  C    2.501867   1.518823   2.766220   3.437773   2.763849
    10  H    2.141764   1.086339   3.055258   2.466827   2.473920
    11  O    3.056077   2.427970   3.435215   4.026518   2.821445
    12  H    2.878308   2.457164   3.492707   3.722961   2.407984
    13  O    3.371549   2.402246   3.316371   4.285896   3.789587
    14  H    6.552781   6.044118   6.044333   6.735241   7.561740
    15  C    6.584091   6.252842   5.919475   6.843021   7.542161
    16  N    4.206537   3.947562   3.534577   4.636828   5.112077
    17  H    6.572256   6.467065   5.847367   6.709927   7.542515
    18  H    4.195257   4.121538   3.537787   4.393219   5.182528
    19  O    5.708245   4.813067   5.321190   6.349359   6.457914
    20  C    5.640205   5.318991   4.915300   6.102808   6.496790
    21  H    7.597072   7.230973   6.904075   7.900631   8.526455
    22  C    6.145098   5.504095   5.564570   6.751626   6.921414
    23  H    3.758947   3.751799   2.929601   4.322111   4.543673
    24  O    7.358175   6.726703   6.735507   8.008207   8.077654
    25  H    5.983584   5.874088   5.121106   6.497194   6.748082
    26  H    7.763317   7.290173   7.039162   8.379853   8.488907
    27  Cu   4.003684   3.009432   3.831923   4.512002   4.865366
    28  Cl   5.480161   4.103778   5.670012   5.829112   6.259818
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010382   0.000000
     8  H    1.009921   1.612941   0.000000
     9  C    2.438674   2.999580   3.223035   0.000000
    10  H    2.098712   2.184724   2.668357   2.119175   0.000000
    11  O    3.644935   4.102832   4.383282   1.313619   2.627917
    12  H    3.854765   4.234856   4.500875   1.914799   2.351606
    13  O    2.702341   3.281954   3.508658   1.210048   3.131953
    14  H    4.780371   5.082417   4.627942   6.227384   6.856018
    15  C    5.145563   5.624740   4.962838   6.320261   7.169749
    16  N    3.131395   3.893014   3.062642   3.990055   4.955875
    17  H    5.383001   5.920583   5.002247   6.710764   7.400226
    18  H    3.169399   3.891862   2.784501   4.504605   5.083345
    19  O    4.061577   4.436206   4.562261   4.229136   5.603453
    20  C    4.468333   5.114961   4.459482   5.137158   6.310178
    21  H    6.146137   6.594101   6.021644   7.172265   8.149227
    22  C    4.725201   5.230769   5.019493   4.997281   6.406910
    23  H    3.309253   4.216612   3.260742   3.660870   4.825745
    24  O    6.007073   6.484218   6.321515   6.076167   7.618781
    25  H    5.213131   5.963363   5.157987   5.595338   6.919965
    26  H    6.566519   7.112548   6.764112   6.703587   8.238416
    27  Cu   2.056341   2.473740   2.615774   2.916226   3.776188
    28  Cl   3.132203   2.698947   3.842277   4.081872   4.332546
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959256   0.000000
    13  O    2.177319   2.998417   0.000000
    14  H    7.502514   8.097716   5.477304   0.000000
    15  C    7.541748   8.175358   5.524194   1.085598   0.000000
    16  N    5.187316   5.774506   3.359572   2.716192   2.476122
    17  H    7.928860   8.483594   6.052970   1.766820   1.084657
    18  H    5.725529   6.187795   4.082437   2.632025   2.480123
    19  O    5.288313   6.101898   3.117510   3.227409   3.308464
    20  C    6.275441   6.971570   4.270220   2.169810   1.528331
    21  H    8.356498   9.047206   6.277064   1.762524   1.084187
    22  C    6.056209   6.867147   3.911895   2.762662   2.490372
    23  H    4.724360   5.306660   3.122389   3.678247   3.275455
    24  O    7.024066   7.890432   4.924927   3.514687   3.112109
    25  H    6.617981   7.326261   4.745511   3.057394   2.149153
    26  H    7.651270   8.500854   5.593657   3.631016   2.989137
    27  Cu   4.188561   4.799533   2.230016   3.443619   3.763232
    28  Cl   5.142558   5.645280   3.590163   4.455714   5.169865
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745259   0.000000
    18  H    1.009781   2.389558   0.000000
    19  O    2.625559   4.234289   3.485767   0.000000
    20  C    1.470407   2.143770   2.047264   2.384482   0.000000
    21  H    3.418289   1.753145   3.535089   3.714958   2.168886
    22  C    2.396331   3.426183   3.225557   1.219263   1.511801
    23  H    1.010623   3.415350   1.612797   3.123562   2.046776
    24  O    3.606578   4.067743   4.394453   2.171602   2.436973
    25  H    2.111378   2.456516   2.622712   3.150746   1.086117
    26  H    3.844340   3.809313   4.529244   2.996792   2.482055
    27  Cu   2.083819   4.351018   2.640006   2.016266   2.947387
    28  Cl   4.238507   5.894228   4.613299   3.133762   4.785704
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736999   0.000000
    23  H    4.131729   2.889874   0.000000
    24  O    2.881101   1.302129   3.991333   0.000000
    25  H    2.498836   2.125232   2.225541   2.640671   0.000000
    26  H    2.546731   1.905162   4.169712   0.960415   2.360238
    27  Cu   4.597383   2.782197   2.578638   4.026875   3.825498
    28  Cl   5.825295   4.200385   4.856246   5.167307   5.786057
                   26         27         28
    26  H    0.000000
    27  Cu   4.678990   0.000000
    28  Cl   5.988310   2.284555   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.52D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.127201   -1.868238   -0.843177
      2          6           0       -2.777556   -0.418780   -0.504164
      3          1           0       -2.298955   -2.536744   -0.630764
      4          1           0       -3.374993   -1.937478   -1.896922
      5          1           0       -3.990591   -2.206420   -0.280763
      6          7           0       -1.635327    0.067094   -1.300277
      7          1           0       -1.847336    0.978955   -1.680321
      8          1           0       -1.490504   -0.538203   -2.095628
      9          6           0       -2.446170   -0.287127    0.972209
     10          1           0       -3.643223    0.205873   -0.705563
     11          8           0       -3.426192   -0.427866    1.835543
     12          1           0       -4.288445   -0.538105    1.429908
     13          8           0       -1.324755   -0.085849    1.379798
     14          1           0        3.111432   -0.124850   -1.832614
     15          6           0        3.387218   -1.050709   -1.337385
     16          7           0        1.046013   -1.394851   -0.608343
     17          1           0        3.332710   -1.863828   -2.053169
     18          1           0        0.998665   -1.673656   -1.577716
     19          8           0        1.688649    0.601050    0.971834
     20          6           0        2.448541   -1.350046   -0.169019
     21          1           0        4.415081   -0.971382   -1.001726
     22          6           0        2.549951   -0.255822    0.869217
     23          1           0        0.547987   -2.105724   -0.090665
     24          8           0        3.591586   -0.197062    1.648373
     25          1           0        2.732753   -2.292436    0.290081
     26          1           0        4.202742   -0.929326    1.535789
     27         29           0        0.099659    0.428174   -0.257211
     28         17           0       -0.095013    2.686631   -0.541232
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7411210      0.3381149      0.3073560
 Leave Link  202 at Thu Jul 22 05:30:28 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.1045957410 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.85D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    295.977 Ang**2
 GePol: Cavity volume                                =    305.808 Ang**3
 Leave Link  301 at Thu Jul 22 05:30:28 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.61D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul 22 05:30:29 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul 22 05:30:29 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-11921.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000050    0.000037    0.000003 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Leave Link  401 at Thu Jul 22 05:30:31 2021, MaxMem=  4294967296 cpu:        22.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2190.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.53D-15 for   2190   1481.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2190.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.78D-12 for   2179   1554.
 E= -2747.58526251198    
 DIIS: error= 9.17D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58526251198     IErMin= 1 ErrMin= 9.17D-05
 ErrMax= 9.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-06 BMatP= 7.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.461 Goal=   None    Shift=    0.000
 Gap=     0.462 Goal=   None    Shift=    0.000
 RMSDP=2.27D-05 MaxDP=1.97D-03              OVMax= 1.34D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.26D-05    CP:  1.00D+00
 E= -2747.58526301314     Delta-E=       -0.000000501155 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58526301314     IErMin= 2 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-08 BMatP= 7.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-01 0.102D+01
 Coeff:     -0.183D-01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=2.80D-04 DE=-5.01D-07 OVMax= 2.83D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.65D-06    CP:  1.00D+00  1.02D+00
 E= -2747.58526303133     Delta-E=       -0.000000018194 Rises=F Damp=F
 DIIS: error= 7.49D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58526303133     IErMin= 3 ErrMin= 7.49D-07
 ErrMax= 7.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 3.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.267D-02-0.422D-01 0.104D+01
 Coeff:     -0.267D-02-0.422D-01 0.104D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=1.53D-04 DE=-1.82D-08 OVMax= 1.25D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.13D-07    CP:  1.00D+00  1.04D+00  9.00D-01
 E= -2747.58526303232     Delta-E=       -0.000000000981 Rises=F Damp=F
 DIIS: error= 7.03D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58526303232     IErMin= 4 ErrMin= 7.03D-07
 ErrMax= 7.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 3.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03-0.122D+00 0.593D+00 0.528D+00
 Coeff:      0.186D-03-0.122D+00 0.593D+00 0.528D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.02D-07 MaxDP=4.62D-05 DE=-9.81D-10 OVMax= 6.09D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  1.00D+00  1.03D+00  9.74D-01  7.11D-01
 E= -2747.58526303305     Delta-E=       -0.000000000737 Rises=F Damp=F
 DIIS: error= 3.05D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58526303305     IErMin= 5 ErrMin= 3.05D-07
 ErrMax= 3.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 3.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.249D-03-0.361D-01 0.110D+00 0.161D+00 0.765D+00
 Coeff:      0.249D-03-0.361D-01 0.110D+00 0.161D+00 0.765D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.34D-07 MaxDP=1.20D-05 DE=-7.37D-10 OVMax= 7.44D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  1.03D+00  1.00D+00  7.37D-01  1.00D+00
 E= -2747.58526303324     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58526303324     IErMin= 6 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-04 0.335D-01-0.169D+00-0.145D+00 0.625D-01 0.122D+01
 Coeff:     -0.337D-04 0.335D-01-0.169D+00-0.145D+00 0.625D-01 0.122D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.91D-05 DE=-1.84D-10 OVMax= 1.25D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.18D-08    CP:  1.00D+00  1.03D+00  9.84D-01  7.75D-01  1.42D+00
                    CP:  1.87D+00
 E= -2747.58526303342     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58526303342     IErMin= 7 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-11 BMatP= 1.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03 0.237D-01-0.817D-01-0.991D-01-0.364D+00 0.189D+00
 Coeff-Com:  0.133D+01
 Coeff:     -0.129D-03 0.237D-01-0.817D-01-0.991D-01-0.364D+00 0.189D+00
 Coeff:      0.133D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=3.65D-05 DE=-1.86D-10 OVMax= 1.59D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.22D-08    CP:  1.00D+00  1.03D+00  9.45D-01  8.79D-01  1.79D+00
                    CP:  3.00D+00  1.79D+00
 E= -2747.58526303373     Delta-E=       -0.000000000308 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58526303373     IErMin= 8 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-11 BMatP= 7.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-04-0.258D-01 0.149D+00 0.118D+00-0.259D+00-0.139D+01
 Coeff-Com:  0.725D+00 0.169D+01
 Coeff:     -0.347D-04-0.258D-01 0.149D+00 0.118D+00-0.259D+00-0.139D+01
 Coeff:      0.725D+00 0.169D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=5.60D-05 DE=-3.08D-10 OVMax= 2.97D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.18D-07    CP:  1.00D+00  1.04D+00  9.03D-01  9.68D-01  2.49D+00
                    CP:  3.00D+00  3.00D+00  2.09D+00
 E= -2747.58526303400     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58526303400     IErMin= 9 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 5.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.801D-04-0.396D-01 0.181D+00 0.173D+00 0.957D-01-0.122D+01
 Coeff-Com: -0.527D+00 0.132D+01 0.102D+01
 Coeff:      0.801D-04-0.396D-01 0.181D+00 0.173D+00 0.957D-01-0.122D+01
 Coeff:     -0.527D+00 0.132D+01 0.102D+01
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=6.79D-05 DE=-2.66D-10 OVMax= 2.70D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.04D+00  8.68D-01  1.13D+00  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58526303407     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 4.25D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58526303407     IErMin=10 ErrMin= 4.25D-08
 ErrMax= 4.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-12 BMatP= 2.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.499D-04-0.131D-01 0.501D-01 0.558D-01 0.122D+00-0.244D+00
 Coeff-Com: -0.483D+00 0.232D+00 0.502D+00 0.779D+00
 Coeff:      0.499D-04-0.131D-01 0.501D-01 0.558D-01 0.122D+00-0.244D+00
 Coeff:     -0.483D+00 0.232D+00 0.502D+00 0.779D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=1.66D-05 DE=-7.09D-11 OVMax= 8.60D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.41D-08    CP:  1.00D+00  1.05D+00  8.54D-01  1.16D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  1.26D+00
 E= -2747.58526303421     Delta-E=       -0.000000000143 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58526303421     IErMin=11 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-13 BMatP= 5.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-05 0.466D-02-0.241D-01-0.203D-01 0.131D-01 0.193D+00
 Coeff-Com: -0.246D-01-0.212D+00-0.867D-01 0.232D+00 0.925D+00
 Coeff:     -0.261D-05 0.466D-02-0.241D-01-0.203D-01 0.131D-01 0.193D+00
 Coeff:     -0.246D-01-0.212D+00-0.867D-01 0.232D+00 0.925D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.81D-08 MaxDP=7.70D-06 DE=-1.43D-10 OVMax= 1.92D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.05D+00  8.49D-01  1.18D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00  1.40D+00
                    CP:  1.26D+00
 E= -2747.58526303421     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58526303421     IErMin=12 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-13 BMatP= 7.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.497D-05 0.228D-02-0.102D-01-0.966D-02-0.740D-02 0.679D-01
 Coeff-Com:  0.343D-01-0.682D-01-0.685D-01-0.414D-02 0.222D+00 0.842D+00
 Coeff:     -0.497D-05 0.228D-02-0.102D-01-0.966D-02-0.740D-02 0.679D-01
 Coeff:      0.343D-01-0.682D-01-0.685D-01-0.414D-02 0.222D+00 0.842D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=9.00D-07 DE= 9.09D-13 OVMax= 3.22D-07

 Error on total polarization charges =  0.01458
 SCF Done:  E(UBHandHLYP) =  -2747.58526303     A.U. after   12 cycles
            NFock= 12  Conv=0.82D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739141385363D+03 PE=-9.649368490329D+03 EE= 2.591537246190D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Thu Jul 22 05:32:20 2021, MaxMem=  4294967296 cpu:      1730.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13360746D+03


 **** Warning!!: The largest beta MO coefficient is  0.13289610D+03

 Leave Link  801 at Thu Jul 22 05:32:21 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul 22 05:32:22 2021, MaxMem=  4294967296 cpu:        24.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul 22 05:32:23 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul 22 05:36:52 2021, MaxMem=  4294967296 cpu:      4255.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.15D+02 2.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.23D+00 5.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-01 1.79D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.00D-03 6.16D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.14D-05 7.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-07 3.78D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.64D-09 4.57D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-11 4.22D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-13 2.44D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.35D-15 3.27D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.01D-16 1.17D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.17 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul 22 05:54:51 2021, MaxMem=  4294967296 cpu:     17253.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Thu Jul 22 05:55:01 2021, MaxMem=  4294967296 cpu:       153.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul 22 05:55:01 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul 22 05:58:39 2021, MaxMem=  4294967296 cpu:      3468.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.67091110D-01-6.48088231D+00-2.66130209D+00
 Polarizability= 1.71997028D+02-3.04043309D+00 1.53829089D+02
                 4.08530412D+00 2.22306346D+00 1.39684317D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003528   -0.000002620   -0.000013936
      2        6          -0.000000468   -0.000002865   -0.000009067
      3        1          -0.000003142   -0.000002318   -0.000012726
      4        1          -0.000007399   -0.000000241   -0.000015073
      5        1          -0.000002067   -0.000005281   -0.000017978
      6        7          -0.000002806    0.000000526   -0.000003727
      7        1          -0.000003191    0.000001363   -0.000002435
      8        1          -0.000006298    0.000002926   -0.000004809
      9        6           0.000004910   -0.000006233   -0.000007477
     10        1          -0.000000631   -0.000003529   -0.000010702
     11        8           0.000007693   -0.000009872   -0.000011205
     12        1           0.000006128   -0.000009855   -0.000014596
     13        8           0.000006689   -0.000005916   -0.000002813
     14        1          -0.000004514    0.000008075    0.000012775
     15        6          -0.000003804    0.000007051    0.000011512
     16        7          -0.000001973    0.000001933    0.000002303
     17        1          -0.000007313    0.000008803    0.000009274
     18        1          -0.000005556    0.000004569    0.000001358
     19        8           0.000006279   -0.000000937    0.000009586
     20        6           0.000000012    0.000002854    0.000007459
     21        1          -0.000002433    0.000007545    0.000015442
     22        6           0.000004900    0.000000330    0.000010609
     23        1          -0.000001181    0.000000277   -0.000001069
     24        8           0.000007916   -0.000000342    0.000014578
     25        1           0.000000482    0.000001943    0.000006188
     26        1           0.000006735    0.000000665    0.000014940
     27       29           0.000001556    0.000000327    0.000003369
     28       17           0.000003005    0.000000824    0.000008221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017978 RMS     0.000007102
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul 22 05:58:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001095 RMS     0.000000172
 Search for a local minimum.
 Step number  28 out of a maximum of  161
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17207D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  8.48D-08 DEPred=-1.44D-08 R=-5.90D+00
 Trust test=-5.90D+00 RLast= 3.45D-03 DXMaxT set to 5.00D-02
 ITU= -1 -1 -1  1  0  0 -1  0  0  0 -1  0 -1  0  0  0  0  0  0  0
 ITU=  0  0  1  0  1  0 -1  0
     Eigenvalues ---    0.00079   0.00218   0.00250   0.00274   0.00295
     Eigenvalues ---    0.00417   0.00730   0.01230   0.01248   0.01373
     Eigenvalues ---    0.01585   0.02118   0.02536   0.03288   0.03493
     Eigenvalues ---    0.03747   0.03924   0.04495   0.04589   0.04670
     Eigenvalues ---    0.04775   0.04830   0.04872   0.04900   0.04962
     Eigenvalues ---    0.05237   0.05500   0.05706   0.05913   0.05927
     Eigenvalues ---    0.06213   0.07021   0.07418   0.08368   0.09384
     Eigenvalues ---    0.10454   0.12272   0.12671   0.13329   0.13462
     Eigenvalues ---    0.14196   0.14469   0.16631   0.16826   0.16887
     Eigenvalues ---    0.17308   0.17693   0.18714   0.20847   0.23392
     Eigenvalues ---    0.24298   0.24787   0.26437   0.29110   0.31083
     Eigenvalues ---    0.31433   0.34030   0.34623   0.36208   0.36255
     Eigenvalues ---    0.36307   0.36447   0.36472   0.36706   0.36917
     Eigenvalues ---    0.37078   0.38301   0.47474   0.47609   0.47705
     Eigenvalues ---    0.47893   0.49938   0.51516   0.55723   0.56176
     Eigenvalues ---    0.83056   0.85581   0.92964
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-8.19357559D-12.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.89D-06 SmlDif=  1.00D-05
 RMS Error=  0.4414837704D-06 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.90820    0.14490   -0.05870    0.00541    0.00020
 Iteration  1 RMS(Cart)=  0.00000921 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 3.73D-05 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88956   0.00000   0.00000   0.00000   0.00000   2.88956
    R2        2.05104   0.00000   0.00000   0.00000   0.00000   2.05104
    R3        2.04979   0.00000   0.00000   0.00000   0.00000   2.04979
    R4        2.04939   0.00000   0.00000   0.00000   0.00000   2.04939
    R5        2.78666   0.00000   0.00000   0.00000   0.00000   2.78666
    R6        2.87016   0.00000   0.00000   0.00000   0.00000   2.87016
    R7        2.05288   0.00000   0.00000   0.00000   0.00000   2.05288
    R8        1.90935   0.00000   0.00000   0.00000   0.00000   1.90935
    R9        1.90847   0.00000   0.00000   0.00000   0.00000   1.90847
   R10        3.88592   0.00000   0.00000   0.00000   0.00000   3.88592
   R11        2.48238   0.00000   0.00000   0.00000   0.00000   2.48238
   R12        2.28666   0.00000   0.00000   0.00000   0.00000   2.28666
   R13        1.81273   0.00000   0.00000   0.00000   0.00000   1.81273
   R14        2.05148   0.00000   0.00000   0.00000   0.00000   2.05148
   R15        2.04971   0.00000   0.00000   0.00000   0.00000   2.04971
   R16        2.88813   0.00000   0.00000   0.00000   0.00000   2.88813
   R17        2.04882   0.00000   0.00000   0.00000   0.00000   2.04882
   R18        1.90821   0.00000   0.00000   0.00000   0.00000   1.90821
   R19        2.77867   0.00000   0.00000   0.00000   0.00000   2.77867
   R20        1.90980   0.00000   0.00000   0.00000   0.00000   1.90980
   R21        3.93785   0.00000   0.00000   0.00000   0.00000   3.93784
   R22        2.30407   0.00000   0.00000   0.00000   0.00000   2.30407
   R23        3.81019   0.00000   0.00000   0.00000   0.00000   3.81019
   R24        2.85689   0.00000   0.00000   0.00000   0.00000   2.85689
   R25        2.05246   0.00000   0.00000   0.00000   0.00000   2.05246
   R26        2.46067   0.00000   0.00000   0.00000   0.00000   2.46067
   R27        1.81492   0.00000   0.00000   0.00000   0.00000   1.81492
   R28        4.31718   0.00000   0.00000   0.00000   0.00000   4.31718
    A1        1.94547   0.00000   0.00000   0.00000   0.00000   1.94547
    A2        1.90512   0.00000   0.00000   0.00000   0.00000   1.90512
    A3        1.94192   0.00000   0.00000   0.00000   0.00000   1.94192
    A4        1.90195   0.00000   0.00000   0.00000   0.00000   1.90195
    A5        1.89016   0.00000   0.00000   0.00000   0.00000   1.89016
    A6        1.87761   0.00000   0.00000   0.00000   0.00000   1.87761
    A7        1.94954   0.00000   0.00000   0.00000   0.00000   1.94954
    A8        1.92578   0.00000   0.00000   0.00000   0.00000   1.92577
    A9        1.89837   0.00000   0.00000   0.00000   0.00000   1.89837
   A10        1.90415   0.00000   0.00000   0.00000   0.00000   1.90415
   A11        1.90466   0.00000   0.00000   0.00000   0.00000   1.90466
   A12        1.87993   0.00000   0.00000   0.00000   0.00000   1.87993
   A13        1.91547   0.00000   0.00000   0.00000   0.00000   1.91547
   A14        1.91640   0.00000   0.00000   0.00000   0.00000   1.91640
   A15        2.02366   0.00000   0.00000   0.00000   0.00000   2.02366
   A16        1.84915   0.00000   0.00000   0.00000   0.00000   1.84915
   A17        1.78172   0.00000   0.00000   0.00000   0.00000   1.78172
   A18        1.96462   0.00000   0.00000   0.00000   0.00000   1.96462
   A19        2.05645   0.00000   0.00000   0.00000   0.00000   2.05645
   A20        2.14605   0.00000   0.00000   0.00000   0.00000   2.14605
   A21        2.08042   0.00000   0.00000   0.00000   0.00000   2.08042
   A22        1.98778   0.00000   0.00000   0.00000   0.00000   1.98778
   A23        1.90238   0.00000   0.00000   0.00000   0.00000   1.90238
   A24        1.93879   0.00000   0.00000   0.00000   0.00000   1.93879
   A25        1.89618   0.00000   0.00000   0.00000   0.00000   1.89618
   A26        1.90371   0.00000   0.00000   0.00000   0.00000   1.90371
   A27        1.88263   0.00000   0.00000   0.00000   0.00000   1.88263
   A28        1.93899   0.00000   0.00000   0.00000   0.00000   1.93899
   A29        1.91767   0.00000   0.00000   0.00000   0.00000   1.91767
   A30        1.84878   0.00000   0.00000   0.00000   0.00000   1.84878
   A31        1.96277   0.00000   0.00000   0.00000   0.00000   1.96277
   A32        1.91605   0.00000   0.00000   0.00000   0.00000   1.91605
   A33        1.93497   0.00000   0.00000   0.00000   0.00000   1.93497
   A34        1.88100   0.00000   0.00000   0.00000   0.00000   1.88101
   A35        2.03214   0.00000   0.00000   0.00000   0.00000   2.03214
   A36        1.94270   0.00000   0.00000   0.00000   0.00000   1.94270
   A37        1.91989   0.00000   0.00000   0.00000   0.00000   1.91989
   A38        1.90960   0.00000   0.00000   0.00000   0.00000   1.90961
   A39        1.86630   0.00000   0.00000   0.00000   0.00000   1.86630
   A40        1.92778   0.00000   0.00000   0.00000   0.00000   1.92778
   A41        1.89670   0.00000   0.00000   0.00000   0.00000   1.89670
   A42        2.11657   0.00000   0.00000   0.00000   0.00000   2.11657
   A43        2.07489   0.00000   0.00000   0.00000   0.00000   2.07489
   A44        2.09123   0.00000   0.00000   0.00000   0.00000   2.09123
   A45        1.98722   0.00000   0.00000   0.00000   0.00000   1.98722
   A46        1.71538   0.00000   0.00000   0.00000   0.00000   1.71538
   A47        1.60944   0.00000   0.00000   0.00000   0.00000   1.60944
   A48        1.38963   0.00000   0.00000   0.00000   0.00000   1.38963
   A49        2.65217   0.00000  -0.00001   0.00002   0.00001   2.65218
   A50        1.62900   0.00000   0.00000   0.00000   0.00000   1.62901
   A51        3.10501   0.00000   0.00000   0.00000   0.00000   3.10501
   A52        3.28613   0.00000   0.00000   0.00000   0.00000   3.28613
    D1        1.06649   0.00000   0.00000   0.00000   0.00000   1.06649
    D2       -1.05480   0.00000   0.00000   0.00000   0.00000  -1.05480
    D3       -3.11335   0.00000   0.00000   0.00000   0.00000  -3.11335
    D4       -1.03536   0.00000   0.00000   0.00000   0.00000  -1.03536
    D5        3.12654   0.00000   0.00000   0.00000   0.00000   3.12654
    D6        1.06798   0.00000   0.00000   0.00000   0.00000   1.06798
    D7       -3.10483   0.00000   0.00000   0.00000   0.00000  -3.10483
    D8        1.05707   0.00000   0.00000   0.00000   0.00000   1.05707
    D9       -1.00149   0.00000   0.00000   0.00000   0.00000  -1.00149
   D10        2.32565   0.00000   0.00002  -0.00001   0.00001   2.32566
   D11        0.29975   0.00000   0.00002  -0.00001   0.00001   0.29976
   D12       -1.95101   0.00000   0.00001  -0.00001   0.00001  -1.95100
   D13       -1.82379   0.00000   0.00001  -0.00001   0.00001  -1.82378
   D14        2.43349   0.00000   0.00001  -0.00001   0.00001   2.43350
   D15        0.18274   0.00000   0.00001  -0.00001   0.00001   0.18274
   D16        0.22599   0.00000   0.00001  -0.00001   0.00001   0.22600
   D17       -1.79991   0.00000   0.00001  -0.00001   0.00001  -1.79990
   D18        2.23252   0.00000   0.00001  -0.00001   0.00001   2.23253
   D19       -1.21522   0.00000   0.00000   0.00000  -0.00001  -1.21523
   D20        1.90112   0.00000   0.00000   0.00000  -0.00001   1.90111
   D21        2.91998   0.00000   0.00000   0.00000  -0.00001   2.91997
   D22       -0.24687   0.00000   0.00000   0.00000  -0.00001  -0.24688
   D23        0.85464   0.00000   0.00000  -0.00001  -0.00001   0.85463
   D24       -2.31221   0.00000   0.00000  -0.00001  -0.00001  -2.31222
   D25        1.67375   0.00000  -0.00001   0.00000   0.00000   1.67375
   D26       -1.92297   0.00000  -0.00001   0.00002   0.00001  -1.92296
   D27       -2.52830   0.00000  -0.00001   0.00000   0.00000  -2.52830
   D28        0.15817   0.00000  -0.00002   0.00002   0.00001   0.15817
   D29       -0.55332   0.00000  -0.00001   0.00001   0.00000  -0.55332
   D30        2.13314   0.00000  -0.00002   0.00002   0.00001   2.13315
   D31       -0.07732   0.00000   0.00000   0.00000   0.00000  -0.07732
   D32        3.08854   0.00000   0.00000   0.00000   0.00000   3.08855
   D33        0.98117   0.00000   0.00000   0.00000   0.00000   0.98117
   D34       -1.08418   0.00000   0.00000   0.00000   0.00000  -1.08418
   D35        3.11666   0.00000   0.00000   0.00000   0.00000   3.11666
   D36       -1.11610   0.00000   0.00000   0.00000   0.00000  -1.11610
   D37        3.10174   0.00000   0.00000   0.00000   0.00000   3.10173
   D38        1.01939   0.00000   0.00000   0.00000   0.00000   1.01939
   D39        3.09411   0.00000   0.00000   0.00000   0.00000   3.09411
   D40        1.02875   0.00000   0.00000  -0.00001   0.00000   1.02875
   D41       -1.05359   0.00000   0.00000  -0.00001   0.00000  -1.05359
   D42        0.48638   0.00000   0.00000  -0.00001  -0.00001   0.48637
   D43        2.58369   0.00000   0.00000  -0.00001  -0.00001   2.58368
   D44       -1.63859   0.00000   0.00000  -0.00001  -0.00001  -1.63860
   D45        2.51289   0.00000   0.00000  -0.00001  -0.00001   2.51288
   D46       -1.67298   0.00000   0.00000  -0.00001  -0.00001  -1.67299
   D47        0.38793   0.00000   0.00000  -0.00001  -0.00001   0.38792
   D48       -1.69398   0.00000   0.00000  -0.00001  -0.00001  -1.69399
   D49        0.40333   0.00000   0.00000  -0.00001  -0.00001   0.40332
   D50        2.46424   0.00000   0.00000  -0.00001  -0.00001   2.46423
   D51        0.81079   0.00000   0.00001   0.00000   0.00001   0.81080
   D52       -2.47534   0.00000   0.00000   0.00001   0.00001  -2.47533
   D53       -1.12441   0.00000   0.00001  -0.00001   0.00001  -1.12440
   D54        2.96544   0.00000   0.00000   0.00000   0.00001   2.96545
   D55       -0.32069   0.00000   0.00000   0.00001   0.00001  -0.32069
   D56        1.03024   0.00000   0.00001  -0.00001   0.00001   1.03024
   D57       -1.22043   0.00000   0.00001   0.00000   0.00001  -1.22042
   D58        1.77662   0.00000   0.00000   0.00001   0.00001   1.77663
   D59        3.12755   0.00000   0.00001   0.00000   0.00001   3.12756
   D60        0.04448   0.00000   0.00000   0.00000   0.00000   0.04448
   D61       -3.13100   0.00000   0.00000   0.00000   0.00000  -3.13100
   D62        0.15955   0.00000   0.00000   0.00000   0.00000   0.15954
   D63       -2.50452   0.00000   0.00001  -0.00002  -0.00001  -2.50454
   D64        1.80068   0.00000   0.00000   0.00001   0.00001   1.80069
   D65       -1.30672   0.00000   0.00000   0.00001   0.00001  -1.30671
   D66       -0.31118   0.00000   0.00000   0.00001   0.00001  -0.31118
   D67        2.86460   0.00000   0.00000   0.00001   0.00001   2.86461
   D68       -2.39230   0.00000   0.00000   0.00001   0.00001  -2.39230
   D69        0.78348   0.00000   0.00000   0.00001   0.00001   0.78349
   D70        3.09313   0.00000   0.00000   0.00000   0.00000   3.09313
   D71       -0.08184   0.00000   0.00000   0.00000   0.00000  -0.08184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000037     0.001800     YES
 RMS     Displacement     0.000009     0.001200     YES
 Predicted change in Energy=-1.215772D-11
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5291         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0854         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0847         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0845         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.4746         -DE/DX =    0.0                 !
 ! R6    R(2,9)                  1.5188         -DE/DX =    0.0                 !
 ! R7    R(2,10)                 1.0863         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.0104         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.0099         -DE/DX =    0.0                 !
 ! R10   R(6,27)                 2.0563         -DE/DX =    0.0                 !
 ! R11   R(9,11)                 1.3136         -DE/DX =    0.0                 !
 ! R12   R(9,13)                 1.21           -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9593         -DE/DX =    0.0                 !
 ! R14   R(14,15)                1.0856         -DE/DX =    0.0                 !
 ! R15   R(15,17)                1.0847         -DE/DX =    0.0                 !
 ! R16   R(15,20)                1.5283         -DE/DX =    0.0                 !
 ! R17   R(15,21)                1.0842         -DE/DX =    0.0                 !
 ! R18   R(16,18)                1.0098         -DE/DX =    0.0                 !
 ! R19   R(16,20)                1.4704         -DE/DX =    0.0                 !
 ! R20   R(16,23)                1.0106         -DE/DX =    0.0                 !
 ! R21   R(16,27)                2.0838         -DE/DX =    0.0                 !
 ! R22   R(19,22)                1.2193         -DE/DX =    0.0                 !
 ! R23   R(19,27)                2.0163         -DE/DX =    0.0                 !
 ! R24   R(20,22)                1.5118         -DE/DX =    0.0                 !
 ! R25   R(20,25)                1.0861         -DE/DX =    0.0                 !
 ! R26   R(22,24)                1.3021         -DE/DX =    0.0                 !
 ! R27   R(24,26)                0.9604         -DE/DX =    0.0                 !
 ! R28   R(27,28)                2.2846         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              111.4673         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.1552         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.2638         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              108.9735         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.2984         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.5792         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              111.7003         -DE/DX =    0.0                 !
 ! A8    A(1,2,9)              110.3388         -DE/DX =    0.0                 !
 ! A9    A(1,2,10)             108.7686         -DE/DX =    0.0                 !
 ! A10   A(6,2,9)              109.1            -DE/DX =    0.0                 !
 ! A11   A(6,2,10)             109.1288         -DE/DX =    0.0                 !
 ! A12   A(9,2,10)             107.7121         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              109.7486         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              109.8017         -DE/DX =    0.0                 !
 ! A15   A(2,6,27)             115.9473         -DE/DX =    0.0                 !
 ! A16   A(7,6,8)              105.9486         -DE/DX =    0.0                 !
 ! A17   A(7,6,27)             102.0849         -DE/DX =    0.0                 !
 ! A18   A(8,6,27)             112.5646         -DE/DX =    0.0                 !
 ! A19   A(2,9,11)             117.8258         -DE/DX =    0.0                 !
 ! A20   A(2,9,13)             122.9595         -DE/DX =    0.0                 !
 ! A21   A(11,9,13)            119.1992         -DE/DX =    0.0                 !
 ! A22   A(9,11,12)            113.8913         -DE/DX =    0.0                 !
 ! A23   A(14,15,17)           108.9983         -DE/DX =    0.0                 !
 ! A24   A(14,15,20)           111.0848         -DE/DX =    0.0                 !
 ! A25   A(14,15,21)           108.6432         -DE/DX =    0.0                 !
 ! A26   A(17,15,20)           109.0744         -DE/DX =    0.0                 !
 ! A27   A(17,15,21)           107.8665         -DE/DX =    0.0                 !
 ! A28   A(20,15,21)           111.096          -DE/DX =    0.0                 !
 ! A29   A(18,16,20)           109.8744         -DE/DX =    0.0                 !
 ! A30   A(18,16,23)           105.9275         -DE/DX =    0.0                 !
 ! A31   A(18,16,27)           112.4586         -DE/DX =    0.0                 !
 ! A32   A(20,16,23)           109.7813         -DE/DX =    0.0                 !
 ! A33   A(20,16,27)           110.8655         -DE/DX =    0.0                 !
 ! A34   A(23,16,27)           107.7736         -DE/DX =    0.0                 !
 ! A35   A(22,19,27)           116.4332         -DE/DX =    0.0                 !
 ! A36   A(15,20,16)           111.3087         -DE/DX =    0.0                 !
 ! A37   A(15,20,22)           110.0015         -DE/DX =    0.0                 !
 ! A38   A(15,20,25)           109.4123         -DE/DX =    0.0                 !
 ! A39   A(16,20,22)           106.9312         -DE/DX =    0.0                 !
 ! A40   A(16,20,25)           110.4537         -DE/DX =    0.0                 !
 ! A41   A(22,20,25)           108.6729         -DE/DX =    0.0                 !
 ! A42   A(19,22,20)           121.2704         -DE/DX =    0.0                 !
 ! A43   A(19,22,24)           118.8827         -DE/DX =    0.0                 !
 ! A44   A(20,22,24)           119.8186         -DE/DX =    0.0                 !
 ! A45   A(22,24,26)           113.8594         -DE/DX =    0.0                 !
 ! A46   A(6,27,16)             98.2841         -DE/DX =    0.0                 !
 ! A47   A(6,27,28)             92.2139         -DE/DX =    0.0                 !
 ! A48   A(16,27,19)            79.6197         -DE/DX =    0.0                 !
 ! A49   A(16,27,28)           151.9581         -DE/DX =    0.0                 !
 ! A50   A(19,27,28)            93.3351         -DE/DX =    0.0                 !
 ! A51   L(6,27,19,16,-1)      177.9039         -DE/DX =    0.0                 !
 ! A52   L(6,27,19,16,-2)      188.2816         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)             61.1055         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,9)            -60.4354         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,10)          -178.382          -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)            -59.3218         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,9)            179.1373         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,10)            61.1907         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)           -177.8936         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,9)             60.5655         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,10)           -57.3811         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            133.2501         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)             17.1745         -DE/DX =    0.0                 !
 ! D12   D(1,2,6,27)          -111.7844         -DE/DX =    0.0                 !
 ! D13   D(9,2,6,7)           -104.4956         -DE/DX =    0.0                 !
 ! D14   D(9,2,6,8)            139.4288         -DE/DX =    0.0                 !
 ! D15   D(9,2,6,27)            10.47           -DE/DX =    0.0                 !
 ! D16   D(10,2,6,7)            12.9483         -DE/DX =    0.0                 !
 ! D17   D(10,2,6,8)          -103.1273         -DE/DX =    0.0                 !
 ! D18   D(10,2,6,27)          127.9139         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,11)           -69.627          -DE/DX =    0.0                 !
 ! D20   D(1,2,9,13)           108.9259         -DE/DX =    0.0                 !
 ! D21   D(6,2,9,11)           167.3025         -DE/DX =    0.0                 !
 ! D22   D(6,2,9,13)           -14.1446         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,11)           48.967          -DE/DX =    0.0                 !
 ! D24   D(10,2,9,13)         -132.4801         -DE/DX =    0.0                 !
 ! D25   D(2,6,27,16)           95.8989         -DE/DX =    0.0                 !
 ! D26   D(2,6,27,28)         -110.1779         -DE/DX =    0.0                 !
 ! D27   D(7,6,27,16)         -144.8609         -DE/DX =    0.0                 !
 ! D28   D(7,6,27,28)            9.0623         -DE/DX =    0.0                 !
 ! D29   D(8,6,27,16)          -31.703          -DE/DX =    0.0                 !
 ! D30   D(8,6,27,28)          122.2202         -DE/DX =    0.0                 !
 ! D31   D(2,9,11,12)           -4.4303         -DE/DX =    0.0                 !
 ! D32   D(13,9,11,12)         176.9606         -DE/DX =    0.0                 !
 ! D33   D(14,15,20,16)         56.217          -DE/DX =    0.0                 !
 ! D34   D(14,15,20,22)        -62.1189         -DE/DX =    0.0                 !
 ! D35   D(14,15,20,25)        178.5717         -DE/DX =    0.0                 !
 ! D36   D(17,15,20,16)        -63.9477         -DE/DX =    0.0                 !
 ! D37   D(17,15,20,22)        177.7163         -DE/DX =    0.0                 !
 ! D38   D(17,15,20,25)         58.4069         -DE/DX =    0.0                 !
 ! D39   D(21,15,20,16)        177.2792         -DE/DX =    0.0                 !
 ! D40   D(21,15,20,22)         58.9433         -DE/DX =    0.0                 !
 ! D41   D(21,15,20,25)        -60.3661         -DE/DX =    0.0                 !
 ! D42   D(18,16,20,15)         27.8674         -DE/DX =    0.0                 !
 ! D43   D(18,16,20,22)        148.0343         -DE/DX =    0.0                 !
 ! D44   D(18,16,20,25)        -93.8841         -DE/DX =    0.0                 !
 ! D45   D(23,16,20,15)        143.9782         -DE/DX =    0.0                 !
 ! D46   D(23,16,20,22)        -95.8549         -DE/DX =    0.0                 !
 ! D47   D(23,16,20,25)         22.2267         -DE/DX =    0.0                 !
 ! D48   D(27,16,20,15)        -97.058          -DE/DX =    0.0                 !
 ! D49   D(27,16,20,22)         23.1089         -DE/DX =    0.0                 !
 ! D50   D(27,16,20,25)        141.1905         -DE/DX =    0.0                 !
 ! D51   D(18,16,27,6)          46.4549         -DE/DX =    0.0                 !
 ! D52   D(18,16,27,19)       -141.8267         -DE/DX =    0.0                 !
 ! D53   D(18,16,27,28)        -64.4239         -DE/DX =    0.0                 !
 ! D54   D(20,16,27,6)         169.9072         -DE/DX =    0.0                 !
 ! D55   D(20,16,27,19)        -18.3745         -DE/DX =    0.0                 !
 ! D56   D(20,16,27,28)         59.0283         -DE/DX =    0.0                 !
 ! D57   D(23,16,27,6)         -69.9257         -DE/DX =    0.0                 !
 ! D58   D(23,16,27,19)        101.7927         -DE/DX =    0.0                 !
 ! D59   D(23,16,27,28)        179.1955         -DE/DX =    0.0                 !
 ! D60   D(27,19,22,20)          2.5483         -DE/DX =    0.0                 !
 ! D61   D(27,19,22,24)       -179.3928         -DE/DX =    0.0                 !
 ! D62   D(22,19,27,16)          9.1414         -DE/DX =    0.0                 !
 ! D63   D(22,19,27,28)       -143.4986         -DE/DX =    0.0                 !
 ! D64   D(15,20,22,19)        103.1714         -DE/DX =    0.0                 !
 ! D65   D(15,20,22,24)        -74.8696         -DE/DX =    0.0                 !
 ! D66   D(16,20,22,19)        -17.8294         -DE/DX =    0.0                 !
 ! D67   D(16,20,22,24)        164.1297         -DE/DX =    0.0                 !
 ! D68   D(25,20,22,19)       -137.0688         -DE/DX =    0.0                 !
 ! D69   D(25,20,22,24)         44.8902         -DE/DX =    0.0                 !
 ! D70   D(19,22,24,26)        177.2231         -DE/DX =    0.0                 !
 ! D71   D(20,22,24,26)         -4.6892         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    4       0.173 Angstoms.
 Leave Link  103 at Thu Jul 22 05:58:40 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.052431    1.979456    0.811755
      2          6           0       -2.751729    0.505917    0.535402
      3          1           0       -2.207019    2.611525    0.559208
      4          1           0       -3.284083    2.104167    1.864066
      5          1           0       -3.912423    2.318448    0.244642
      6          7           0       -1.614484    0.021396    1.339436
      7          1           0       -1.849225   -0.865222    1.763320
      8          1           0       -1.440767    0.657394    2.104464
      9          6           0       -2.444005    0.297090   -0.937188
     10          1           0       -3.633346   -0.081701    0.775380
     11          8           0       -3.430562    0.428899   -1.794467
     12          1           0       -4.283624    0.584229   -1.384187
     13          8           0       -1.334731    0.042705   -1.348301
     14          1           0        3.142527    0.089509    1.806510
     15          6           0        3.439919    0.982885    1.266177
     16          7           0        1.100916    1.366249    0.549745
     17          1           0        3.419716    1.828981    1.944555
     18          1           0        1.074887    1.690136    1.505820
     19          8           0        1.661395   -0.718400   -0.944799
     20          6           0        2.495508    1.257909    0.096456
     21          1           0        4.460365    0.856445    0.922429
     22          6           0        2.549751    0.115030   -0.891687
     23          1           0        0.618061    2.068028    0.005946
     24          8           0        3.578745   -0.011448   -1.679541
     25          1           0        2.802304    2.169172   -0.408644
     26          1           0        4.213418    0.705800   -1.607820
     27         29           0        0.094763   -0.440509    0.293655
     28         17           0       -0.165055   -2.676581    0.683104
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529088   0.000000
     3  H    1.085363   2.175054   0.000000
     4  H    1.084700   2.145495   1.766390   0.000000
     5  H    1.084490   2.171870   1.758763   1.750217   0.000000
     6  N    2.485988   1.474638   2.769228   2.720429   3.428636
     7  H    3.231930   2.049956   3.696711   3.299429   4.086431
     8  H    2.452836   2.050250   2.606451   2.355579   3.511000
     9  C    2.501867   1.518823   2.766220   3.437773   2.763849
    10  H    2.141764   1.086339   3.055258   2.466827   2.473920
    11  O    3.056077   2.427970   3.435215   4.026518   2.821445
    12  H    2.878308   2.457164   3.492707   3.722961   2.407984
    13  O    3.371549   2.402246   3.316371   4.285896   3.789587
    14  H    6.552781   6.044118   6.044333   6.735241   7.561740
    15  C    6.584091   6.252842   5.919475   6.843021   7.542161
    16  N    4.206537   3.947562   3.534577   4.636828   5.112077
    17  H    6.572256   6.467065   5.847367   6.709927   7.542515
    18  H    4.195257   4.121538   3.537787   4.393219   5.182528
    19  O    5.708245   4.813067   5.321190   6.349359   6.457914
    20  C    5.640205   5.318991   4.915300   6.102808   6.496790
    21  H    7.597072   7.230973   6.904075   7.900631   8.526455
    22  C    6.145098   5.504095   5.564570   6.751626   6.921414
    23  H    3.758947   3.751799   2.929601   4.322111   4.543673
    24  O    7.358175   6.726703   6.735507   8.008207   8.077654
    25  H    5.983584   5.874088   5.121106   6.497194   6.748082
    26  H    7.763317   7.290173   7.039162   8.379853   8.488907
    27  Cu   4.003684   3.009432   3.831923   4.512002   4.865366
    28  Cl   5.480161   4.103778   5.670012   5.829112   6.259818
                    6          7          8          9         10
     6  N    0.000000
     7  H    1.010382   0.000000
     8  H    1.009921   1.612941   0.000000
     9  C    2.438674   2.999580   3.223035   0.000000
    10  H    2.098712   2.184724   2.668357   2.119175   0.000000
    11  O    3.644935   4.102832   4.383282   1.313619   2.627917
    12  H    3.854765   4.234856   4.500875   1.914799   2.351606
    13  O    2.702341   3.281954   3.508658   1.210048   3.131953
    14  H    4.780371   5.082417   4.627942   6.227384   6.856018
    15  C    5.145563   5.624740   4.962838   6.320261   7.169749
    16  N    3.131395   3.893014   3.062642   3.990055   4.955875
    17  H    5.383001   5.920583   5.002247   6.710764   7.400226
    18  H    3.169399   3.891862   2.784501   4.504605   5.083345
    19  O    4.061577   4.436206   4.562261   4.229136   5.603453
    20  C    4.468333   5.114961   4.459482   5.137158   6.310178
    21  H    6.146137   6.594101   6.021644   7.172265   8.149227
    22  C    4.725201   5.230769   5.019493   4.997281   6.406910
    23  H    3.309253   4.216612   3.260742   3.660870   4.825745
    24  O    6.007073   6.484218   6.321515   6.076167   7.618781
    25  H    5.213131   5.963363   5.157987   5.595338   6.919965
    26  H    6.566519   7.112548   6.764112   6.703587   8.238416
    27  Cu   2.056341   2.473740   2.615774   2.916226   3.776188
    28  Cl   3.132203   2.698947   3.842277   4.081872   4.332546
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959256   0.000000
    13  O    2.177319   2.998417   0.000000
    14  H    7.502514   8.097716   5.477304   0.000000
    15  C    7.541748   8.175358   5.524194   1.085598   0.000000
    16  N    5.187316   5.774506   3.359572   2.716192   2.476122
    17  H    7.928860   8.483594   6.052970   1.766820   1.084657
    18  H    5.725529   6.187795   4.082437   2.632025   2.480123
    19  O    5.288313   6.101898   3.117510   3.227409   3.308464
    20  C    6.275441   6.971570   4.270220   2.169810   1.528331
    21  H    8.356498   9.047206   6.277064   1.762524   1.084187
    22  C    6.056209   6.867147   3.911895   2.762662   2.490372
    23  H    4.724360   5.306660   3.122389   3.678247   3.275455
    24  O    7.024066   7.890432   4.924927   3.514687   3.112109
    25  H    6.617981   7.326261   4.745511   3.057394   2.149153
    26  H    7.651270   8.500854   5.593657   3.631016   2.989137
    27  Cu   4.188561   4.799533   2.230016   3.443619   3.763232
    28  Cl   5.142558   5.645280   3.590163   4.455714   5.169865
                   16         17         18         19         20
    16  N    0.000000
    17  H    2.745259   0.000000
    18  H    1.009781   2.389558   0.000000
    19  O    2.625559   4.234289   3.485767   0.000000
    20  C    1.470407   2.143770   2.047264   2.384482   0.000000
    21  H    3.418289   1.753145   3.535089   3.714958   2.168886
    22  C    2.396331   3.426183   3.225557   1.219263   1.511801
    23  H    1.010623   3.415350   1.612797   3.123562   2.046776
    24  O    3.606578   4.067743   4.394453   2.171602   2.436973
    25  H    2.111378   2.456516   2.622712   3.150746   1.086117
    26  H    3.844340   3.809313   4.529244   2.996792   2.482055
    27  Cu   2.083819   4.351018   2.640006   2.016266   2.947387
    28  Cl   4.238507   5.894228   4.613299   3.133762   4.785704
                   21         22         23         24         25
    21  H    0.000000
    22  C    2.736999   0.000000
    23  H    4.131729   2.889874   0.000000
    24  O    2.881101   1.302129   3.991333   0.000000
    25  H    2.498836   2.125232   2.225541   2.640671   0.000000
    26  H    2.546731   1.905162   4.169712   0.960415   2.360238
    27  Cu   4.597383   2.782197   2.578638   4.026875   3.825498
    28  Cl   5.825295   4.200385   4.856246   5.167307   5.786057
                   26         27         28
    26  H    0.000000
    27  Cu   4.678990   0.000000
    28  Cl   5.988310   2.284555   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.10D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.127201   -1.868238   -0.843177
      2          6           0       -2.777556   -0.418780   -0.504164
      3          1           0       -2.298955   -2.536744   -0.630764
      4          1           0       -3.374993   -1.937478   -1.896922
      5          1           0       -3.990591   -2.206420   -0.280763
      6          7           0       -1.635327    0.067094   -1.300277
      7          1           0       -1.847336    0.978955   -1.680321
      8          1           0       -1.490504   -0.538203   -2.095628
      9          6           0       -2.446170   -0.287127    0.972209
     10          1           0       -3.643223    0.205873   -0.705563
     11          8           0       -3.426192   -0.427866    1.835543
     12          1           0       -4.288445   -0.538105    1.429908
     13          8           0       -1.324755   -0.085849    1.379798
     14          1           0        3.111432   -0.124850   -1.832614
     15          6           0        3.387218   -1.050709   -1.337385
     16          7           0        1.046013   -1.394851   -0.608343
     17          1           0        3.332710   -1.863828   -2.053169
     18          1           0        0.998665   -1.673656   -1.577716
     19          8           0        1.688649    0.601050    0.971834
     20          6           0        2.448541   -1.350046   -0.169019
     21          1           0        4.415081   -0.971382   -1.001726
     22          6           0        2.549951   -0.255822    0.869217
     23          1           0        0.547987   -2.105724   -0.090665
     24          8           0        3.591586   -0.197062    1.648373
     25          1           0        2.732753   -2.292436    0.290081
     26          1           0        4.202742   -0.929326    1.535789
     27         29           0        0.099659    0.428174   -0.257211
     28         17           0       -0.095013    2.686631   -0.541232
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7411210      0.3381149      0.3073560
 Leave Link  202 at Thu Jul 22 05:58:40 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42318-102.74836 -39.82474 -34.89178 -34.88104
 Alpha  occ. eigenvalues --  -34.85245 -19.80319 -19.79095 -19.76131 -19.74164
 Alpha  occ. eigenvalues --  -14.88163 -14.87721 -10.79696 -10.78349 -10.68784
 Alpha  occ. eigenvalues --  -10.68320 -10.61711 -10.61524  -9.82629  -7.47683
 Alpha  occ. eigenvalues --   -7.47389  -7.47373  -4.80673  -3.26221  -3.24124
 Alpha  occ. eigenvalues --   -3.18393  -1.32093  -1.30458  -1.22992  -1.21250
 Alpha  occ. eigenvalues --   -1.09063  -1.08474  -0.91165  -0.90692  -0.86694
 Alpha  occ. eigenvalues --   -0.80430  -0.79639  -0.77113  -0.75590  -0.66541
 Alpha  occ. eigenvalues --   -0.65398  -0.64151  -0.63967  -0.63467  -0.61594
 Alpha  occ. eigenvalues --   -0.60691  -0.59784  -0.58612  -0.58552  -0.57368
 Alpha  occ. eigenvalues --   -0.56200  -0.54484  -0.54385  -0.53897  -0.52089
 Alpha  occ. eigenvalues --   -0.51350  -0.49648  -0.49124  -0.48432  -0.48079
 Alpha  occ. eigenvalues --   -0.46857  -0.46348  -0.44712  -0.43749  -0.43450
 Alpha  occ. eigenvalues --   -0.42326  -0.40213  -0.39826  -0.35376  -0.34364
 Alpha  occ. eigenvalues --   -0.34221
 Alpha virt. eigenvalues --   -0.00483   0.00186   0.00791   0.01892   0.01998
 Alpha virt. eigenvalues --    0.02084   0.03294   0.03695   0.04229   0.05297
 Alpha virt. eigenvalues --    0.05383   0.06069   0.06648   0.06814   0.07303
 Alpha virt. eigenvalues --    0.07509   0.08294   0.09055   0.09291   0.09440
 Alpha virt. eigenvalues --    0.10121   0.10270   0.11144   0.11237   0.12077
 Alpha virt. eigenvalues --    0.12281   0.12768   0.12828   0.13358   0.13734
 Alpha virt. eigenvalues --    0.14095   0.14401   0.14839   0.15353   0.15783
 Alpha virt. eigenvalues --    0.16138   0.16559   0.17068   0.17485   0.17654
 Alpha virt. eigenvalues --    0.17999   0.18331   0.18642   0.19176   0.19350
 Alpha virt. eigenvalues --    0.20004   0.20864   0.21122   0.21874   0.22177
 Alpha virt. eigenvalues --    0.22621   0.23205   0.23909   0.24499   0.24864
 Alpha virt. eigenvalues --    0.25240   0.25427   0.25698   0.26305   0.26857
 Alpha virt. eigenvalues --    0.27050   0.27733   0.27900   0.28012   0.28873
 Alpha virt. eigenvalues --    0.29268   0.30810   0.31222   0.31422   0.32457
 Alpha virt. eigenvalues --    0.32564   0.32729   0.33050   0.33672   0.34787
 Alpha virt. eigenvalues --    0.34896   0.35314   0.35442   0.36535   0.37103
 Alpha virt. eigenvalues --    0.38299   0.38607   0.38822   0.40779   0.41230
 Alpha virt. eigenvalues --    0.41768   0.42836   0.43518   0.43825   0.44484
 Alpha virt. eigenvalues --    0.45342   0.45764   0.46502   0.47290   0.47880
 Alpha virt. eigenvalues --    0.48589   0.49847   0.51723   0.52361   0.53715
 Alpha virt. eigenvalues --    0.55721   0.57118   0.58613   0.59516   0.61647
 Alpha virt. eigenvalues --    0.64093   0.66213   0.72459   0.73054   0.73860
 Alpha virt. eigenvalues --    0.75146   0.76511   0.78564   0.78956   0.79884
 Alpha virt. eigenvalues --    0.80595   0.82657   0.82942   0.83962   0.84698
 Alpha virt. eigenvalues --    0.85407   0.86867   0.87250   0.88153   0.90049
 Alpha virt. eigenvalues --    0.91399   0.92518   0.95938   0.98051   1.00138
 Alpha virt. eigenvalues --    1.01698   1.02762   1.03430   1.04857   1.06363
 Alpha virt. eigenvalues --    1.06849   1.07224   1.07964   1.08662   1.09065
 Alpha virt. eigenvalues --    1.10383   1.11206   1.11498   1.12131   1.13185
 Alpha virt. eigenvalues --    1.14131   1.14279   1.17671   1.19247   1.20181
 Alpha virt. eigenvalues --    1.22324   1.22794   1.24088   1.24947   1.25663
 Alpha virt. eigenvalues --    1.26452   1.27852   1.28311   1.30542   1.31986
 Alpha virt. eigenvalues --    1.33711   1.34579   1.37795   1.38664   1.39577
 Alpha virt. eigenvalues --    1.42099   1.43188   1.44227   1.44353   1.46873
 Alpha virt. eigenvalues --    1.47721   1.50693   1.52519   1.54868   1.56378
 Alpha virt. eigenvalues --    1.57683   1.59560   1.61108   1.61974   1.62430
 Alpha virt. eigenvalues --    1.64660   1.66821   1.69263   1.70564   1.71737
 Alpha virt. eigenvalues --    1.72310   1.79913   1.80930   1.82305   1.83257
 Alpha virt. eigenvalues --    1.84984   1.88232   1.89241   1.90580   1.91941
 Alpha virt. eigenvalues --    1.93263   1.95158   1.95697   1.98174   1.98797
 Alpha virt. eigenvalues --    2.01273   2.01592   2.03317   2.05186   2.06053
 Alpha virt. eigenvalues --    2.07444   2.08995   2.10673   2.12515   2.13526
 Alpha virt. eigenvalues --    2.15448   2.16863   2.18303   2.19497   2.21303
 Alpha virt. eigenvalues --    2.23655   2.24315   2.25731   2.26008   2.27461
 Alpha virt. eigenvalues --    2.31623   2.33778   2.37138   2.37572   2.38715
 Alpha virt. eigenvalues --    2.41041   2.42010   2.43329   2.43969   2.46192
 Alpha virt. eigenvalues --    2.46590   2.47606   2.48404   2.48969   2.50108
 Alpha virt. eigenvalues --    2.51760   2.51944   2.53477   2.54739   2.55695
 Alpha virt. eigenvalues --    2.58433   2.59428   2.59887   2.62950   2.64366
 Alpha virt. eigenvalues --    2.66979   2.69221   2.69423   2.71715   2.72282
 Alpha virt. eigenvalues --    2.73690   2.75708   2.77466   2.78599   2.80564
 Alpha virt. eigenvalues --    2.82481   2.83330   2.83974   2.84936   2.85370
 Alpha virt. eigenvalues --    2.86068   2.88267   2.89187   2.90490   2.92012
 Alpha virt. eigenvalues --    2.94217   3.00407   3.00905   3.01220   3.01761
 Alpha virt. eigenvalues --    3.05078   3.06737   3.07551   3.09920   3.13447
 Alpha virt. eigenvalues --    3.16280   3.18897   3.23147   3.23896   3.35314
 Alpha virt. eigenvalues --    3.36265   3.40390   3.40897   3.49234   3.50786
 Alpha virt. eigenvalues --    3.51498   3.52284   3.60339   3.60489   3.63060
 Alpha virt. eigenvalues --    3.63581   3.67043   3.67370   3.72155   3.74017
 Alpha virt. eigenvalues --    4.04785   4.07401   4.20986   4.47608   4.50115
 Alpha virt. eigenvalues --    4.54208   4.59002   4.63199   4.66046   4.68952
 Alpha virt. eigenvalues --    4.71203   4.73373   4.84301   4.92245   4.95641
 Alpha virt. eigenvalues --    4.96999  40.82271
  Beta  occ. eigenvalues -- -325.42278-102.74778 -39.79588 -34.85313 -34.85057
  Beta  occ. eigenvalues --  -34.84425 -19.80315 -19.79096 -19.75944 -19.74164
  Beta  occ. eigenvalues --  -14.87992 -14.87489 -10.79700 -10.78343 -10.68786
  Beta  occ. eigenvalues --  -10.68324 -10.61711 -10.61523  -9.82573  -7.47494
  Beta  occ. eigenvalues --   -7.47352  -7.47340  -4.74120  -3.16206  -3.15336
  Beta  occ. eigenvalues --   -3.15012  -1.31976  -1.30456  -1.22724  -1.21247
  Beta  occ. eigenvalues --   -1.08776  -1.08095  -0.91085  -0.90580  -0.86225
  Beta  occ. eigenvalues --   -0.80353  -0.79622  -0.76872  -0.75563  -0.65534
  Beta  occ. eigenvalues --   -0.64731  -0.63965  -0.63468  -0.62567  -0.60927
  Beta  occ. eigenvalues --   -0.59974  -0.58477  -0.58190  -0.57231  -0.54710
  Beta  occ. eigenvalues --   -0.52901  -0.52022  -0.51451  -0.51204  -0.50909
  Beta  occ. eigenvalues --   -0.49449  -0.48767  -0.48386  -0.48043  -0.46917
  Beta  occ. eigenvalues --   -0.46239  -0.44489  -0.43628  -0.43308  -0.42439
  Beta  occ. eigenvalues --   -0.41726  -0.39459  -0.37130  -0.34151  -0.34136
  Beta virt. eigenvalues --   -0.04200  -0.00460   0.00218   0.00813   0.01924
  Beta virt. eigenvalues --    0.02010   0.02098   0.03311   0.03712   0.04249
  Beta virt. eigenvalues --    0.05341   0.05404   0.06073   0.06657   0.06852
  Beta virt. eigenvalues --    0.07322   0.07547   0.08315   0.09085   0.09331
  Beta virt. eigenvalues --    0.09465   0.10135   0.10318   0.11182   0.11262
  Beta virt. eigenvalues --    0.12092   0.12331   0.12779   0.12843   0.13382
  Beta virt. eigenvalues --    0.13741   0.14121   0.14450   0.14877   0.15388
  Beta virt. eigenvalues --    0.15901   0.16252   0.16589   0.17088   0.17492
  Beta virt. eigenvalues --    0.17690   0.18013   0.18350   0.18655   0.19200
  Beta virt. eigenvalues --    0.19367   0.20041   0.20929   0.21178   0.21893
  Beta virt. eigenvalues --    0.22200   0.22747   0.23261   0.23951   0.24539
  Beta virt. eigenvalues --    0.24894   0.25299   0.25459   0.25731   0.26376
  Beta virt. eigenvalues --    0.26898   0.27167   0.27803   0.27967   0.28095
  Beta virt. eigenvalues --    0.28922   0.29305   0.30835   0.31248   0.31451
  Beta virt. eigenvalues --    0.32499   0.32591   0.32781   0.33069   0.33727
  Beta virt. eigenvalues --    0.34832   0.34960   0.35434   0.35520   0.36579
  Beta virt. eigenvalues --    0.37145   0.38417   0.38695   0.38873   0.40836
  Beta virt. eigenvalues --    0.41315   0.41849   0.42916   0.43558   0.43871
  Beta virt. eigenvalues --    0.44526   0.45369   0.45816   0.46561   0.47321
  Beta virt. eigenvalues --    0.47921   0.48714   0.49939   0.51891   0.52452
  Beta virt. eigenvalues --    0.53860   0.55781   0.57273   0.58812   0.59626
  Beta virt. eigenvalues --    0.61801   0.64561   0.66273   0.72599   0.73191
  Beta virt. eigenvalues --    0.73883   0.75182   0.76679   0.78781   0.79035
  Beta virt. eigenvalues --    0.79919   0.80618   0.82683   0.83021   0.84024
  Beta virt. eigenvalues --    0.84853   0.85449   0.87089   0.87285   0.88299
  Beta virt. eigenvalues --    0.90194   0.91519   0.92585   0.96004   0.98222
  Beta virt. eigenvalues --    1.00331   1.01991   1.02927   1.03510   1.04945
  Beta virt. eigenvalues --    1.06439   1.06938   1.07376   1.08076   1.08722
  Beta virt. eigenvalues --    1.09455   1.10461   1.11342   1.11561   1.12466
  Beta virt. eigenvalues --    1.13369   1.14228   1.14527   1.17859   1.19405
  Beta virt. eigenvalues --    1.20267   1.22454   1.22853   1.24151   1.25017
  Beta virt. eigenvalues --    1.25756   1.26546   1.27889   1.28357   1.30594
  Beta virt. eigenvalues --    1.32003   1.33754   1.34741   1.37982   1.38712
  Beta virt. eigenvalues --    1.39661   1.42155   1.43244   1.44320   1.44433
  Beta virt. eigenvalues --    1.46954   1.47787   1.50725   1.52635   1.54945
  Beta virt. eigenvalues --    1.56500   1.57786   1.59650   1.61147   1.62194
  Beta virt. eigenvalues --    1.62457   1.64762   1.67015   1.69554   1.70740
  Beta virt. eigenvalues --    1.72041   1.72436   1.80080   1.81027   1.82418
  Beta virt. eigenvalues --    1.83434   1.85081   1.88320   1.89378   1.90714
  Beta virt. eigenvalues --    1.92013   1.93414   1.95203   1.95738   1.98232
  Beta virt. eigenvalues --    1.98911   2.01496   2.01737   2.03539   2.05356
  Beta virt. eigenvalues --    2.06093   2.07517   2.09140   2.10789   2.12774
  Beta virt. eigenvalues --    2.13646   2.15506   2.16946   2.18717   2.19919
  Beta virt. eigenvalues --    2.21421   2.23781   2.24417   2.25766   2.26064
  Beta virt. eigenvalues --    2.27661   2.32024   2.34110   2.37456   2.37731
  Beta virt. eigenvalues --    2.38914   2.41363   2.42217   2.43850   2.44366
  Beta virt. eigenvalues --    2.46270   2.46667   2.47815   2.48493   2.49059
  Beta virt. eigenvalues --    2.50288   2.52101   2.52415   2.53617   2.55096
  Beta virt. eigenvalues --    2.56062   2.58966   2.59812   2.60658   2.63883
  Beta virt. eigenvalues --    2.64737   2.67482   2.69394   2.69592   2.71974
  Beta virt. eigenvalues --    2.72437   2.74049   2.76251   2.77686   2.79522
  Beta virt. eigenvalues --    2.80765   2.82836   2.83454   2.84117   2.85112
  Beta virt. eigenvalues --    2.85456   2.86338   2.88606   2.90830   2.91968
  Beta virt. eigenvalues --    2.92332   2.94592   3.00558   3.01054   3.01391
  Beta virt. eigenvalues --    3.01939   3.06414   3.07006   3.07977   3.10124
  Beta virt. eigenvalues --    3.13754   3.16613   3.19002   3.23210   3.23950
  Beta virt. eigenvalues --    3.35337   3.36565   3.40398   3.40908   3.49269
  Beta virt. eigenvalues --    3.50808   3.51645   3.52370   3.60343   3.60494
  Beta virt. eigenvalues --    3.63075   3.63602   3.67105   3.67380   3.72225
  Beta virt. eigenvalues --    3.74110   4.05346   4.09107   4.22674   4.47708
  Beta virt. eigenvalues --    4.50168   4.54283   4.59122   4.63233   4.66100
  Beta virt. eigenvalues --    4.69020   4.71259   4.73469   4.84400   4.92291
  Beta virt. eigenvalues --    4.95688   4.97096  40.84207
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.774316  -0.851109   0.341133   0.460013   0.439179   0.258625
     2  C   -0.851109   7.928524   0.046313  -0.103209  -0.089044  -0.492420
     3  H    0.341133   0.046313   0.564636  -0.047231  -0.046034  -0.023831
     4  H    0.460013  -0.103209  -0.047231   0.514539  -0.014148   0.009331
     5  H    0.439179  -0.089044  -0.046034  -0.014148   0.527495   0.013732
     6  N    0.258625  -0.492420  -0.023831   0.009331   0.013732   7.318529
     7  H   -0.003522  -0.043242   0.004138   0.000027  -0.002649   0.331555
     8  H    0.008214  -0.047376  -0.002487  -0.000620   0.001667   0.332295
     9  C    0.236335  -0.844463  -0.058716   0.002412   0.020191   0.164511
    10  H   -0.123488   0.642865   0.022031  -0.017845  -0.014783  -0.132956
    11  O    0.022209  -0.116865  -0.004852   0.001615   0.009353   0.010532
    12  H    0.003043   0.020212  -0.001941   0.003785   0.001290   0.008801
    13  O   -0.027647  -0.070381   0.006881  -0.000334  -0.000101  -0.007949
    14  H    0.000220  -0.001814   0.000295   0.000150  -0.000080  -0.000142
    15  C   -0.002953   0.009998   0.001421  -0.000539  -0.000030  -0.027159
    16  N    0.032406  -0.053449  -0.021663   0.004348   0.000988   0.096544
    17  H   -0.000841   0.002602   0.000103  -0.000116   0.000016  -0.001695
    18  H    0.001189  -0.000412   0.001777  -0.000811   0.000063  -0.007261
    19  O   -0.002153   0.002781  -0.000715  -0.000088  -0.000095   0.019909
    20  C    0.022947  -0.052229   0.013315   0.002593  -0.001718   0.060282
    21  H    0.000122  -0.000322   0.000054  -0.000003  -0.000002   0.000343
    22  C   -0.005122   0.030903  -0.005839  -0.000021   0.000345  -0.033915
    23  H   -0.016615   0.028257  -0.017308  -0.000087   0.002261   0.000980
    24  O   -0.000059  -0.000132   0.000118   0.000008  -0.000013  -0.000337
    25  H    0.001990  -0.007046   0.001929   0.000168  -0.000234   0.002987
    26  H   -0.000271   0.001342  -0.000077   0.000002  -0.000002  -0.000724
    27  Cu  -0.115379   0.322486   0.053244  -0.005066  -0.007270  -0.362057
    28  Cl  -0.004159  -0.025286  -0.000121  -0.000863   0.000450  -0.028725
               7          8          9         10         11         12
     1  C   -0.003522   0.008214   0.236335  -0.123488   0.022209   0.003043
     2  C   -0.043242  -0.047376  -0.844463   0.642865  -0.116865   0.020212
     3  H    0.004138  -0.002487  -0.058716   0.022031  -0.004852  -0.001941
     4  H    0.000027  -0.000620   0.002412  -0.017845   0.001615   0.003785
     5  H   -0.002649   0.001667   0.020191  -0.014783   0.009353   0.001290
     6  N    0.331555   0.332295   0.164511  -0.132956   0.010532   0.008801
     7  H    0.334513  -0.027902  -0.003144  -0.003375   0.000112   0.001691
     8  H   -0.027902   0.358928   0.022426   0.004384  -0.001062  -0.000310
     9  C   -0.003144   0.022426   5.539799  -0.147256   0.290784  -0.040332
    10  H   -0.003375   0.004384  -0.147256   0.537267   0.004315  -0.014842
    11  O    0.000112  -0.001062   0.290784   0.004315   8.065008   0.223353
    12  H    0.001691  -0.000310  -0.040332  -0.014842   0.223353   0.354999
    13  O    0.004788  -0.001114   0.415900   0.001156  -0.069284   0.009560
    14  H    0.001663  -0.000738  -0.001659  -0.000176   0.000074   0.000034
    15  C   -0.003657   0.002387   0.000577   0.000868  -0.000114  -0.000019
    16  N   -0.002908   0.006574   0.083064  -0.003382   0.003159   0.001240
    17  H   -0.000371   0.000318  -0.000149   0.000105  -0.000025   0.000000
    18  H   -0.001267  -0.002704  -0.001852   0.000556   0.000268  -0.000073
    19  O    0.000221   0.001045   0.006847   0.000063   0.000355   0.000284
    20  C    0.014677  -0.005040  -0.030462  -0.005041   0.001073   0.000630
    21  H   -0.000091   0.000185   0.000347  -0.000019  -0.000002   0.000000
    22  C   -0.006160   0.002021   0.010233   0.002769  -0.000581  -0.000065
    23  H   -0.002223   0.005176   0.020756   0.000869  -0.000798   0.000269
    24  O    0.000150  -0.000080   0.000431  -0.000007  -0.000002   0.000012
    25  H    0.001200  -0.001084  -0.003463  -0.000398   0.000119   0.000013
    26  H   -0.000072   0.000029  -0.000253   0.000040  -0.000010   0.000008
    27  Cu  -0.016940  -0.018976  -0.374200   0.041491  -0.019544  -0.009179
    28  Cl   0.014699   0.003786   0.018935  -0.003605  -0.001009   0.000047
              13         14         15         16         17         18
     1  C   -0.027647   0.000220  -0.002953   0.032406  -0.000841   0.001189
     2  C   -0.070381  -0.001814   0.009998  -0.053449   0.002602  -0.000412
     3  H    0.006881   0.000295   0.001421  -0.021663   0.000103   0.001777
     4  H   -0.000334   0.000150  -0.000539   0.004348  -0.000116  -0.000811
     5  H   -0.000101  -0.000080  -0.000030   0.000988   0.000016   0.000063
     6  N   -0.007949  -0.000142  -0.027159   0.096544  -0.001695  -0.007261
     7  H    0.004788   0.001663  -0.003657  -0.002908  -0.000371  -0.001267
     8  H   -0.001114  -0.000738   0.002387   0.006574   0.000318  -0.002704
     9  C    0.415900  -0.001659   0.000577   0.083064  -0.000149  -0.001852
    10  H    0.001156  -0.000176   0.000868  -0.003382   0.000105   0.000556
    11  O   -0.069284   0.000074  -0.000114   0.003159  -0.000025   0.000268
    12  H    0.009560   0.000034  -0.000019   0.001240   0.000000  -0.000073
    13  O    8.036012   0.002102  -0.003424  -0.011522  -0.000554   0.001436
    14  H    0.002102   0.556626   0.343066  -0.012671  -0.051401  -0.000190
    15  C   -0.003424   0.343066   5.728466   0.186619   0.454567   0.015793
    16  N   -0.011522  -0.012671   0.186619   7.392754   0.000133   0.309350
    17  H   -0.000554  -0.051401   0.454567   0.000133   0.514556   0.000519
    18  H    0.001436  -0.000190   0.015793   0.309350   0.000519   0.338649
    19  O   -0.001731   0.007430  -0.032261   0.053757  -0.001282   0.001511
    20  C   -0.000136   0.050092  -0.729242  -0.412613  -0.090828  -0.068340
    21  H   -0.000171  -0.042790   0.453611   0.016440  -0.012382   0.000054
    22  C   -0.003682  -0.033203   0.227837   0.146149   0.007802   0.008322
    23  H    0.000912   0.000553   0.001050   0.398598   0.000225  -0.028595
    24  O    0.000711  -0.000661   0.000443   0.003453   0.000653  -0.001038
    25  H    0.002023   0.024969  -0.123450  -0.147838  -0.022596   0.004570
    26  H   -0.000033  -0.001245   0.003767   0.007966   0.003339  -0.000783
    27  Cu   0.166853  -0.025341  -0.020442  -0.587302   0.010396   0.042214
    28  Cl  -0.016322  -0.001052  -0.001553  -0.014876  -0.000341   0.001326
              19         20         21         22         23         24
     1  C   -0.002153   0.022947   0.000122  -0.005122  -0.016615  -0.000059
     2  C    0.002781  -0.052229  -0.000322   0.030903   0.028257  -0.000132
     3  H   -0.000715   0.013315   0.000054  -0.005839  -0.017308   0.000118
     4  H   -0.000088   0.002593  -0.000003  -0.000021  -0.000087   0.000008
     5  H   -0.000095  -0.001718  -0.000002   0.000345   0.002261  -0.000013
     6  N    0.019909   0.060282   0.000343  -0.033915   0.000980  -0.000337
     7  H    0.000221   0.014677  -0.000091  -0.006160  -0.002223   0.000150
     8  H    0.001045  -0.005040   0.000185   0.002021   0.005176  -0.000080
     9  C    0.006847  -0.030462   0.000347   0.010233   0.020756   0.000431
    10  H    0.000063  -0.005041  -0.000019   0.002769   0.000869  -0.000007
    11  O    0.000355   0.001073  -0.000002  -0.000581  -0.000798  -0.000002
    12  H    0.000284   0.000630   0.000000  -0.000065   0.000269   0.000012
    13  O   -0.001731  -0.000136  -0.000171  -0.003682   0.000912   0.000711
    14  H    0.007430   0.050092  -0.042790  -0.033203   0.000553  -0.000661
    15  C   -0.032261  -0.729242   0.453611   0.227837   0.001050   0.000443
    16  N    0.053757  -0.412613   0.016440   0.146149   0.398598   0.003453
    17  H   -0.001282  -0.090828  -0.012382   0.007802   0.000225   0.000653
    18  H    0.001511  -0.068340   0.000054   0.008322  -0.028595  -0.001038
    19  O    8.057406  -0.125309  -0.000465   0.413294   0.015488  -0.068273
    20  C   -0.125309   7.796144  -0.099194  -0.872883  -0.129128  -0.043053
    21  H   -0.000465  -0.099194   0.517862   0.003352  -0.002262   0.008025
    22  C    0.413294  -0.872883   0.003352   5.551009   0.060437   0.289828
    23  H    0.015488  -0.129128  -0.002262   0.060437   0.375980  -0.003388
    24  O   -0.068273  -0.043053   0.008025   0.289828  -0.003388   8.018717
    25  H   -0.001628   0.667781  -0.013069  -0.167314  -0.019069   0.008100
    26  H    0.007602   0.014054   0.001229  -0.024362   0.004107   0.224948
    27  Cu   0.108937   0.215613  -0.000231  -0.321203  -0.141570  -0.015654
    28  Cl  -0.014450   0.012065   0.000026  -0.031816  -0.003041   0.001511
              25         26         27         28
     1  C    0.001990  -0.000271  -0.115379  -0.004159
     2  C   -0.007046   0.001342   0.322486  -0.025286
     3  H    0.001929  -0.000077   0.053244  -0.000121
     4  H    0.000168   0.000002  -0.005066  -0.000863
     5  H   -0.000234  -0.000002  -0.007270   0.000450
     6  N    0.002987  -0.000724  -0.362057  -0.028725
     7  H    0.001200  -0.000072  -0.016940   0.014699
     8  H   -0.001084   0.000029  -0.018976   0.003786
     9  C   -0.003463  -0.000253  -0.374200   0.018935
    10  H   -0.000398   0.000040   0.041491  -0.003605
    11  O    0.000119  -0.000010  -0.019544  -0.001009
    12  H    0.000013   0.000008  -0.009179   0.000047
    13  O    0.002023  -0.000033   0.166853  -0.016322
    14  H    0.024969  -0.001245  -0.025341  -0.001052
    15  C   -0.123450   0.003767  -0.020442  -0.001553
    16  N   -0.147838   0.007966  -0.587302  -0.014876
    17  H   -0.022596   0.003339   0.010396  -0.000341
    18  H    0.004570  -0.000783   0.042214   0.001326
    19  O   -0.001628   0.007602   0.108937  -0.014450
    20  C    0.667781   0.014054   0.215613   0.012065
    21  H   -0.013069   0.001229  -0.000231   0.000026
    22  C   -0.167314  -0.024362  -0.321203  -0.031816
    23  H   -0.019069   0.004107  -0.141570  -0.003041
    24  O    0.008100   0.224948  -0.015654   0.001511
    25  H    0.550716  -0.016287   0.043391   0.002572
    26  H   -0.016287   0.344873  -0.015506  -0.000955
    27  Cu   0.043391  -0.015506  29.731150   0.129149
    28  Cl   0.002572  -0.000955   0.129149  17.464135
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.004901  -0.009528  -0.002337   0.000989   0.001344  -0.000939
     2  C   -0.009528  -0.015310   0.001152  -0.002412   0.000139   0.007098
     3  H   -0.002337   0.001152   0.000444  -0.000203  -0.000182   0.001567
     4  H    0.000989  -0.002412  -0.000203  -0.000256   0.000308   0.000283
     5  H    0.001344   0.000139  -0.000182   0.000308   0.000163  -0.000016
     6  N   -0.000939   0.007098   0.001567   0.000283  -0.000016   0.150958
     7  H   -0.000085   0.001703   0.000062   0.000016  -0.000037  -0.003139
     8  H    0.001193  -0.000497  -0.000306   0.000383  -0.000069  -0.003902
     9  C   -0.000835   0.045999   0.002799   0.000734  -0.002112  -0.013642
    10  H   -0.001191  -0.001572  -0.000111  -0.000155   0.000122  -0.000195
    11  O    0.000520  -0.001770  -0.000141   0.000036   0.000048   0.000552
    12  H   -0.000349   0.001353   0.000155  -0.000034  -0.000119  -0.000148
    13  O    0.002299  -0.010065  -0.000913   0.000135   0.000188  -0.002416
    14  H   -0.000054   0.000370   0.000037   0.000009  -0.000006   0.000189
    15  C   -0.000464   0.002014   0.000242   0.000017  -0.000036   0.000909
    16  N    0.006141  -0.020441  -0.001839   0.000047   0.000290  -0.023538
    17  H   -0.000005   0.000066   0.000022  -0.000002  -0.000001  -0.000049
    18  H   -0.000609   0.000911   0.000075  -0.000008  -0.000015   0.001502
    19  O   -0.001125   0.006243   0.000431  -0.000018  -0.000046   0.005441
    20  C    0.000094   0.002485   0.000587   0.000028  -0.000061  -0.000006
    21  H    0.000000  -0.000019   0.000001  -0.000001   0.000000   0.000002
    22  C    0.001438  -0.008580  -0.000880  -0.000047   0.000126  -0.002115
    23  H    0.000965  -0.000352  -0.000164   0.000036   0.000037  -0.002675
    24  O   -0.000036   0.000231   0.000027  -0.000001  -0.000001   0.000014
    25  H   -0.000294   0.000509   0.000095  -0.000004  -0.000011   0.000567
    26  H    0.000027  -0.000045  -0.000006   0.000001   0.000000  -0.000067
    27  Cu  -0.001010  -0.005902  -0.000300   0.000115   0.000124  -0.021581
    28  Cl   0.001187  -0.001921  -0.000297   0.000079   0.000016  -0.013884
               7          8          9         10         11         12
     1  C   -0.000085   0.001193  -0.000835  -0.001191   0.000520  -0.000349
     2  C    0.001703  -0.000497   0.045999  -0.001572  -0.001770   0.001353
     3  H    0.000062  -0.000306   0.002799  -0.000111  -0.000141   0.000155
     4  H    0.000016   0.000383   0.000734  -0.000155   0.000036  -0.000034
     5  H   -0.000037  -0.000069  -0.002112   0.000122   0.000048  -0.000119
     6  N   -0.003139  -0.003902  -0.013642  -0.000195   0.000552  -0.000148
     7  H   -0.003252   0.000149  -0.001224   0.000377   0.000003  -0.000010
     8  H    0.000149  -0.002481  -0.001937   0.000082   0.000014  -0.000017
     9  C   -0.001224  -0.001937  -0.052332   0.005212   0.001256  -0.000923
    10  H    0.000377   0.000082   0.005212   0.001260  -0.000110   0.000227
    11  O    0.000003   0.000014   0.001256  -0.000110  -0.000563  -0.000028
    12  H   -0.000010  -0.000017  -0.000923   0.000227  -0.000028  -0.000001
    13  O   -0.000179   0.000284   0.007591  -0.000533   0.000265   0.000040
    14  H   -0.000052  -0.000127  -0.000289   0.000018  -0.000002  -0.000002
    15  C    0.000023  -0.000386  -0.001212   0.000031  -0.000001   0.000002
    16  N   -0.000045   0.003336   0.007189  -0.000328   0.000082  -0.000053
    17  H   -0.000007   0.000001  -0.000065   0.000001   0.000000   0.000000
    18  H    0.000055  -0.000222   0.000318  -0.000016  -0.000010   0.000008
    19  O   -0.000003  -0.000496  -0.003527   0.000106  -0.000033  -0.000002
    20  C   -0.000082  -0.000677  -0.003362   0.000104  -0.000010  -0.000011
    21  H    0.000007  -0.000003   0.000027  -0.000001   0.000000   0.000000
    22  C    0.000266   0.001263   0.006265  -0.000205   0.000040  -0.000002
    23  H   -0.000018   0.000274  -0.001817   0.000061   0.000078  -0.000055
    24  O   -0.000001  -0.000013  -0.000176   0.000004   0.000000   0.000000
    25  H    0.000006  -0.000115   0.000054  -0.000004  -0.000010   0.000006
    26  H   -0.000002   0.000009  -0.000027   0.000001   0.000000  -0.000001
    27  Cu   0.001881   0.001212   0.008069  -0.001650  -0.000392  -0.000008
    28  Cl  -0.000142   0.000250  -0.002387   0.000250   0.000089  -0.000009
              13         14         15         16         17         18
     1  C    0.002299  -0.000054  -0.000464   0.006141  -0.000005  -0.000609
     2  C   -0.010065   0.000370   0.002014  -0.020441   0.000066   0.000911
     3  H   -0.000913   0.000037   0.000242  -0.001839   0.000022   0.000075
     4  H    0.000135   0.000009   0.000017   0.000047  -0.000002  -0.000008
     5  H    0.000188  -0.000006  -0.000036   0.000290  -0.000001  -0.000015
     6  N   -0.002416   0.000189   0.000909  -0.023538  -0.000049   0.001502
     7  H   -0.000179  -0.000052   0.000023  -0.000045  -0.000007   0.000055
     8  H    0.000284  -0.000127  -0.000386   0.003336   0.000001  -0.000222
     9  C    0.007591  -0.000289  -0.001212   0.007189  -0.000065   0.000318
    10  H   -0.000533   0.000018   0.000031  -0.000328   0.000001  -0.000016
    11  O    0.000265  -0.000002  -0.000001   0.000082   0.000000  -0.000010
    12  H    0.000040  -0.000002   0.000002  -0.000053   0.000000   0.000008
    13  O   -0.000557  -0.000108  -0.000125   0.005011   0.000012  -0.000217
    14  H   -0.000108  -0.000706  -0.000099   0.000176   0.000057   0.000098
    15  C   -0.000125  -0.000099  -0.011332   0.003148   0.000278  -0.000043
    16  N    0.005011   0.000176   0.003148   0.112941  -0.000251  -0.002794
    17  H    0.000012   0.000057   0.000278  -0.000251  -0.000213   0.000130
    18  H   -0.000217   0.000098  -0.000043  -0.002794   0.000130  -0.001519
    19  O   -0.003059  -0.000182   0.002012  -0.020272   0.000099   0.000541
    20  C   -0.001176  -0.000610   0.006513  -0.017515  -0.000760   0.001635
    21  H    0.000015   0.000248   0.000441   0.000052   0.000050  -0.000018
    22  C    0.002164   0.001554   0.002139   0.001660   0.000195  -0.001194
    23  H    0.001212  -0.000049  -0.001224   0.002044  -0.000123   0.000026
    24  O   -0.000051   0.000026   0.001519  -0.000515   0.000034   0.000062
    25  H   -0.000318  -0.000175   0.000366  -0.001055   0.000166   0.000009
    26  H    0.000032  -0.000061  -0.001410   0.000004  -0.000056  -0.000008
    27  Cu  -0.003274  -0.000435  -0.001413  -0.010318   0.000508  -0.000638
    28  Cl   0.002758  -0.000212  -0.000783   0.011427   0.000056  -0.000345
              19         20         21         22         23         24
     1  C   -0.001125   0.000094   0.000000   0.001438   0.000965  -0.000036
     2  C    0.006243   0.002485  -0.000019  -0.008580  -0.000352   0.000231
     3  H    0.000431   0.000587   0.000001  -0.000880  -0.000164   0.000027
     4  H   -0.000018   0.000028  -0.000001  -0.000047   0.000036  -0.000001
     5  H   -0.000046  -0.000061   0.000000   0.000126   0.000037  -0.000001
     6  N    0.005441  -0.000006   0.000002  -0.002115  -0.002675   0.000014
     7  H   -0.000003  -0.000082   0.000007   0.000266  -0.000018  -0.000001
     8  H   -0.000496  -0.000677  -0.000003   0.001263   0.000274  -0.000013
     9  C   -0.003527  -0.003362   0.000027   0.006265  -0.001817  -0.000176
    10  H    0.000106   0.000104  -0.000001  -0.000205   0.000061   0.000004
    11  O   -0.000033  -0.000010   0.000000   0.000040   0.000078   0.000000
    12  H   -0.000002  -0.000011   0.000000  -0.000002  -0.000055   0.000000
    13  O   -0.003059  -0.001176   0.000015   0.002164   0.001212  -0.000051
    14  H   -0.000182  -0.000610   0.000248   0.001554  -0.000049   0.000026
    15  C    0.002012   0.006513   0.000441   0.002139  -0.001224   0.001519
    16  N   -0.020272  -0.017515   0.000052   0.001660   0.002044  -0.000515
    17  H    0.000099  -0.000760   0.000050   0.000195  -0.000123   0.000034
    18  H    0.000541   0.001635  -0.000018  -0.001194   0.000026   0.000062
    19  O    0.091134  -0.002722   0.000062  -0.005413  -0.001836   0.000648
    20  C   -0.002722  -0.002638  -0.000155   0.014808  -0.001882  -0.001171
    21  H    0.000062  -0.000155  -0.000059  -0.000538  -0.000054   0.000096
    22  C   -0.005413   0.014808  -0.000538  -0.021309   0.002997  -0.004527
    23  H   -0.001836  -0.001882  -0.000054   0.002997  -0.002462  -0.000358
    24  O    0.000648  -0.001171   0.000096  -0.004527  -0.000358   0.004386
    25  H    0.000575   0.000747   0.000079   0.000202   0.000102   0.000275
    26  H   -0.000230   0.000502  -0.000062   0.002499   0.000065  -0.001469
    27  Cu  -0.024103  -0.000797  -0.000114   0.006942   0.001844   0.000393
    28  Cl  -0.010213  -0.004600  -0.000039   0.007391   0.000968  -0.000163
              25         26         27         28
     1  C   -0.000294   0.000027  -0.001010   0.001187
     2  C    0.000509  -0.000045  -0.005902  -0.001921
     3  H    0.000095  -0.000006  -0.000300  -0.000297
     4  H   -0.000004   0.000001   0.000115   0.000079
     5  H   -0.000011   0.000000   0.000124   0.000016
     6  N    0.000567  -0.000067  -0.021581  -0.013884
     7  H    0.000006  -0.000002   0.001881  -0.000142
     8  H   -0.000115   0.000009   0.001212   0.000250
     9  C    0.000054  -0.000027   0.008069  -0.002387
    10  H   -0.000004   0.000001  -0.001650   0.000250
    11  O   -0.000010   0.000000  -0.000392   0.000089
    12  H    0.000006  -0.000001  -0.000008  -0.000009
    13  O   -0.000318   0.000032  -0.003274   0.002758
    14  H   -0.000175  -0.000061  -0.000435  -0.000212
    15  C    0.000366  -0.001410  -0.001413  -0.000783
    16  N   -0.001055   0.000004  -0.010318   0.011427
    17  H    0.000166  -0.000056   0.000508   0.000056
    18  H    0.000009  -0.000008  -0.000638  -0.000345
    19  O    0.000575  -0.000230  -0.024103  -0.010213
    20  C    0.000747   0.000502  -0.000797  -0.004600
    21  H    0.000079  -0.000062  -0.000114  -0.000039
    22  C    0.000202   0.002499   0.006942   0.007391
    23  H    0.000102   0.000065   0.001844   0.000968
    24  O    0.000275  -0.001469   0.000393  -0.000163
    25  H    0.000089  -0.000030  -0.001308  -0.000429
    26  H   -0.000030   0.001596   0.000143   0.000072
    27  Cu  -0.001308   0.000143   0.834899  -0.000753
    28  Cl  -0.000429   0.000072  -0.000753   0.078448
 Mulliken charges and spin densities:
               1          2
     1  C   -0.448622   0.002235
     2  C   -0.237484  -0.008140
     3  H    0.173426   0.000020
     4  H    0.191989   0.000075
     5  H    0.159173   0.000193
     6  N   -0.509784   0.080773
     7  H    0.408091  -0.003733
     8  H    0.360058  -0.002800
     9  C    0.672402  -0.000354
    10  H    0.208393   0.001788
    11  O   -0.418180  -0.000084
    12  H    0.437489   0.000018
    13  O   -0.433951  -0.000987
    14  H    0.185890  -0.000386
    15  C   -0.485627   0.001125
    16  N   -0.475317   0.054582
    17  H    0.187247   0.000145
    18  H    0.385730  -0.002287
    19  O   -0.448478   0.034011
    20  C   -0.206049  -0.010731
    21  H    0.169353   0.000018
    22  C    0.751863   0.007138
    23  H    0.448166  -0.002362
    24  O   -0.424408  -0.000768
    25  H    0.210947   0.000091
    26  H    0.447274   0.001476
    27  Cu   0.190936   0.782132
    28  Cl  -0.500527   0.066814
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.075966   0.002523
     2  C   -0.029091  -0.006353
     6  N    0.258365   0.074240
     9  C    0.672402  -0.000354
    11  O    0.019309  -0.000066
    13  O   -0.433951  -0.000987
    15  C    0.056863   0.000901
    16  N    0.358579   0.049933
    19  O   -0.448478   0.034011
    20  C    0.004898  -0.010640
    22  C    0.751863   0.007138
    24  O    0.022867   0.000708
    27  Cu   0.190936   0.782132
    28  Cl  -0.500527   0.066814
 APT charges:
               1
     1  C    0.037151
     2  C    0.272881
     3  H    0.017335
     4  H    0.015238
     5  H    0.020824
     6  N   -0.704666
     7  H    0.269045
     8  H    0.234632
     9  C    1.557757
    10  H   -0.005848
    11  O   -0.969918
    12  H    0.432779
    13  O   -1.155552
    14  H    0.021289
    15  C    0.036943
    16  N   -0.712249
    17  H    0.020537
    18  H    0.246016
    19  O   -1.164979
    20  C    0.259323
    21  H    0.026123
    22  C    1.605313
    23  H    0.242914
    24  O   -0.976286
    25  H   -0.002166
    26  H    0.449111
    27  Cu   1.849225
    28  Cl  -0.922773
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.090549
     2  C    0.267033
     6  N   -0.200988
     9  C    1.557757
    11  O   -0.537139
    13  O   -1.155552
    15  C    0.104892
    16  N   -0.223320
    19  O   -1.164979
    20  C    0.257157
    22  C    1.605313
    24  O   -0.527174
    27  Cu   1.849225
    28  Cl  -0.922773
 Electronic spatial extent (au):  <R**2>=           3912.9547
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.9331    Y=            -16.4728    Z=             -6.7644  Tot=             17.8320
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -23.8625   YY=           -101.4554   ZZ=            -92.4911
   XY=            -11.8166   XZ=              6.3145   YZ=              3.0310
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             48.7405   YY=            -28.8524   ZZ=            -19.8881
   XY=            -11.8166   XZ=              6.3145   YZ=              3.0310
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -23.8554  YYY=            -88.0883  ZZZ=            -37.7543  XYY=             11.4513
  XXY=            -81.3002  XXZ=              4.5936  XZZ=              6.0307  YZZ=            -17.3242
  YYZ=              4.8295  XYZ=             -9.8839
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1826.8524 YYYY=          -1240.3441 ZZZZ=           -710.8468 XXXY=           -117.2171
 XXXZ=             22.9732 YYYX=            -24.6906 YYYZ=             34.3236 ZZZX=             49.0459
 ZZZY=             15.2663 XXYY=           -599.8218 XXZZ=           -575.9147 YYZZ=           -295.7110
 XXYZ=            -51.7455 YYXZ=             14.0896 ZZXY=            -31.9291
 N-N= 1.571104595741D+03 E-N=-9.649368489836D+03  KE= 2.739141385363D+03
  Exact polarizability: 171.997  -3.040 153.829   4.085   2.223 139.684
 Approx polarizability: 146.927  -3.840 134.900   3.897   0.987 126.501
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00030       0.33565       0.11977       0.11196
     2  C(13)             -0.00171      -1.92603      -0.68726      -0.64246
     3  H(1)              -0.00003      -0.11937      -0.04259      -0.03982
     4  H(1)               0.00001       0.02602       0.00928       0.00868
     5  H(1)               0.00013       0.55980       0.19975       0.18673
     6  N(14)              0.08022      25.92094       9.24924       8.64630
     7  H(1)              -0.00165      -7.38221      -2.63416      -2.46244
     8  H(1)              -0.00131      -5.83661      -2.08265      -1.94688
     9  C(13)              0.00138       1.54669       0.55190       0.51592
    10  H(1)               0.00085       3.79775       1.35513       1.26679
    11  O(17)             -0.00026       0.15507       0.05533       0.05173
    12  H(1)               0.00002       0.08888       0.03172       0.02965
    13  O(17)             -0.00101       0.61371       0.21899       0.20471
    14  H(1)              -0.00002      -0.09521      -0.03397      -0.03176
    15  C(13)             -0.00011      -0.12798      -0.04567      -0.04269
    16  N(14)              0.05813      18.78249       6.70206       6.26516
    17  H(1)               0.00004       0.17891       0.06384       0.05968
    18  H(1)              -0.00095      -4.25242      -1.51737      -1.41846
    19  O(17)              0.06846     -41.49919     -14.80794     -13.84264
    20  C(13)             -0.00164      -1.84155      -0.65711      -0.61427
    21  H(1)               0.00007       0.31466       0.11228       0.10496
    22  C(13)             -0.00232      -2.60256      -0.92866      -0.86812
    23  H(1)              -0.00123      -5.50617      -1.96474      -1.83666
    24  O(17)              0.00580      -3.51697      -1.25494      -1.17313
    25  H(1)               0.00036       1.61194       0.57518       0.53769
    26  H(1)               0.00047       2.11970       0.75636       0.70706
    27  Cu(63)            -0.01787     -21.18992      -7.56109      -7.06820
    28  Cl(35)             0.03775      16.55376       5.90679       5.52174
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.001579      0.000945     -0.002524
     2   Atom        0.010308     -0.005474     -0.004834
     3   Atom        0.000308      0.002352     -0.002661
     4   Atom        0.001130      0.000051     -0.001180
     5   Atom        0.001404     -0.000057     -0.001347
     6   Atom        0.093568     -0.079544     -0.014024
     7   Atom        0.004046     -0.000948     -0.003099
     8   Atom       -0.001733     -0.005657      0.007389
     9   Atom        0.004860     -0.006087      0.001227
    10   Atom        0.005623     -0.002799     -0.002824
    11   Atom        0.002056     -0.001808     -0.000249
    12   Atom        0.001748     -0.001158     -0.000590
    13   Atom        0.004675     -0.010057      0.005382
    14   Atom        0.004018     -0.002987     -0.001031
    15   Atom        0.003656     -0.001485     -0.002171
    16   Atom       -0.021203      0.082128     -0.060925
    17   Atom        0.001285     -0.000570     -0.000715
    18   Atom       -0.008173      0.004150      0.004023
    19   Atom        0.059953     -0.091120      0.031167
    20   Atom        0.006291     -0.001205     -0.005086
    21   Atom        0.002489     -0.001134     -0.001355
    22   Atom        0.006805     -0.002734     -0.004071
    23   Atom       -0.008166      0.017607     -0.009441
    24   Atom        0.008748     -0.004502     -0.004245
    25   Atom        0.001279      0.001385     -0.002664
    26   Atom        0.001890     -0.000983     -0.000906
    27   Atom        0.913559      0.897387     -1.810947
    28   Atom       -0.187046      0.353097     -0.166051
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003602      0.000418     -0.000090
     2   Atom        0.005290     -0.002507     -0.000630
     3   Atom        0.003556      0.000347      0.000213
     4   Atom        0.002286      0.001379      0.001057
     5   Atom        0.001789     -0.000159     -0.000123
     6   Atom        0.022142      0.113131      0.014367
     7   Atom       -0.007143      0.015156     -0.008451
     8   Atom        0.002817      0.009080      0.012873
     9   Atom        0.003404     -0.005115     -0.001376
    10   Atom        0.000263      0.000152     -0.000161
    11   Atom        0.000990     -0.002338     -0.000553
    12   Atom        0.000690     -0.001389     -0.000323
    13   Atom        0.006178     -0.015581     -0.006081
    14   Atom       -0.000999     -0.004104      0.000578
    15   Atom       -0.002009     -0.002131      0.000952
    16   Atom       -0.080605     -0.014107      0.025811
    17   Atom       -0.001933     -0.001884      0.001165
    18   Atom       -0.007102     -0.002437      0.011206
    19   Atom        0.024665      0.131516      0.009964
    20   Atom       -0.005943      0.003398      0.001381
    21   Atom       -0.001174     -0.000763      0.000226
    22   Atom       -0.009683      0.006763      0.006197
    23   Atom       -0.001009     -0.002464     -0.005190
    24   Atom       -0.002723      0.005271      0.001570
    25   Atom       -0.003758      0.001384     -0.000838
    26   Atom       -0.001105      0.001567     -0.000345
    27   Atom       -0.302427      3.044383      1.080376
    28   Atom        0.036786     -0.008119     -0.114137
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0028    -0.376    -0.134    -0.125 -0.4330  0.4353  0.7893
     1 C(13)  Bbb    -0.0021    -0.280    -0.100    -0.093  0.5173 -0.5971  0.6131
              Bcc     0.0049     0.656     0.234     0.219  0.7382  0.6738  0.0334
 
              Baa    -0.0071    -0.952    -0.340    -0.317 -0.2990  0.9520 -0.0663
     2 C(13)  Bbb    -0.0052    -0.700    -0.250    -0.233  0.1228  0.1073  0.9866
              Bcc     0.0123     1.651     0.589     0.551  0.9463  0.2868 -0.1489
 
              Baa    -0.0027    -1.462    -0.522    -0.488 -0.3258  0.1888  0.9264
     3 H(1)   Bbb    -0.0023    -1.232    -0.440    -0.411  0.7293 -0.5734  0.3733
              Bcc     0.0050     2.694     0.961     0.899  0.6016  0.7973  0.0491
 
              Baa    -0.0018    -0.974    -0.347    -0.325 -0.4716  0.0797  0.8782
     4 H(1)   Bbb    -0.0017    -0.933    -0.333    -0.311 -0.4833  0.8096 -0.3330
              Bcc     0.0036     1.907     0.680     0.636  0.7375  0.5815  0.3433
 
              Baa    -0.0014    -0.725    -0.259    -0.242 -0.0326  0.1385  0.9898
     5 H(1)   Bbb    -0.0013    -0.670    -0.239    -0.224 -0.5584  0.8188 -0.1330
              Bcc     0.0026     1.396     0.498     0.466  0.8289  0.5571 -0.0506
 
              Baa    -0.0855    -3.299    -1.177    -1.100 -0.5226 -0.0991  0.8468
     6 N(14)  Bbb    -0.0823    -3.175    -1.133    -1.059 -0.1425  0.9894  0.0279
              Bcc     0.1679     6.474     2.310     2.159  0.8406  0.1061  0.5312
 
              Baa    -0.0155    -8.291    -2.959    -2.766 -0.5539  0.1973  0.8088
     7 H(1)   Bbb    -0.0058    -3.101    -1.107    -1.034  0.4694  0.8764  0.1077
              Bcc     0.0214    11.392     4.065     3.800  0.6876 -0.4393  0.5781
 
              Baa    -0.0141    -7.548    -2.693    -2.518  0.2390  0.7858 -0.5705
     8 H(1)   Bbb    -0.0052    -2.779    -0.991    -0.927  0.8835 -0.4197 -0.2080
              Bcc     0.0194    10.326     3.685     3.444  0.4028  0.4543  0.7946
 
              Baa    -0.0071    -0.947    -0.338    -0.316 -0.2799  0.9599 -0.0134
     9 C(13)  Bbb    -0.0022    -0.301    -0.107    -0.100  0.5233  0.1642  0.8362
              Bcc     0.0093     1.249     0.446     0.416  0.8049  0.2270 -0.5483
 
              Baa    -0.0030    -1.592    -0.568    -0.531 -0.0339  0.6860  0.7268
    10 H(1)   Bbb    -0.0027    -1.414    -0.505    -0.472 -0.0105  0.7270 -0.6866
              Bcc     0.0056     3.006     1.073     1.003  0.9994  0.0309  0.0174
 
              Baa    -0.0020     0.148     0.053     0.049 -0.2469  0.9688 -0.0233
    11 O(17)  Bbb    -0.0017     0.123     0.044     0.041  0.4951  0.1468  0.8564
              Bcc     0.0037    -0.271    -0.097    -0.090  0.8330  0.1999 -0.5158
 
              Baa    -0.0013    -0.701    -0.250    -0.234 -0.1736  0.9793  0.1039
    12 H(1)   Bbb    -0.0012    -0.660    -0.235    -0.220  0.4257 -0.0205  0.9046
              Bcc     0.0026     1.361     0.486     0.454  0.8881  0.2012 -0.4133
 
              Baa    -0.0124     0.894     0.319     0.298 -0.2411  0.9632  0.1185
    13 O(17)  Bbb    -0.0105     0.763     0.272     0.254  0.6954  0.0863  0.7134
              Bcc     0.0229    -1.657    -0.591    -0.553 -0.6769 -0.2544  0.6907
 
              Baa    -0.0033    -1.775    -0.633    -0.592  0.4772 -0.0852  0.8747
    14 H(1)   Bbb    -0.0031    -1.668    -0.595    -0.556  0.1474  0.9890  0.0159
              Bcc     0.0065     3.443     1.229     1.148  0.8664 -0.1213 -0.4844
 
              Baa    -0.0030    -0.398    -0.142    -0.133  0.1989 -0.3253  0.9245
    15 C(13)  Bbb    -0.0021    -0.286    -0.102    -0.095  0.3934  0.8905  0.2287
              Bcc     0.0051     0.683     0.244     0.228  0.8976 -0.3182 -0.3050
 
              Baa    -0.0654    -2.524    -0.901    -0.842  0.0422 -0.1498  0.9878
    16 N(14)  Bbb    -0.0653    -2.518    -0.898    -0.840  0.8794  0.4748  0.0345
              Bcc     0.1307     5.042     1.799     1.682 -0.4742  0.8672  0.1517
 
              Baa    -0.0018    -0.986    -0.352    -0.329  0.5029 -0.0269  0.8639
    17 H(1)   Bbb    -0.0018    -0.951    -0.339    -0.317  0.4210  0.8805 -0.2177
              Bcc     0.0036     1.937     0.691     0.646  0.7548 -0.4732 -0.4542
 
              Baa    -0.0120    -6.420    -2.291    -2.141  0.8147  0.5263 -0.2437
    18 H(1)   Bbb    -0.0051    -2.719    -0.970    -0.907  0.5174 -0.4696  0.7154
              Bcc     0.0171     9.139     3.261     3.048 -0.2621  0.7089  0.6549
 
              Baa    -0.0997     7.214     2.574     2.406 -0.4361  0.8176  0.3760
    19 O(17)  Bbb    -0.0805     5.823     2.078     1.942 -0.5070 -0.5684  0.6480
              Bcc     0.1802   -13.037    -4.652    -4.349  0.7435  0.0919  0.6624
 
              Baa    -0.0078    -1.050    -0.375    -0.350 -0.3998 -0.5169  0.7569
    20 C(13)  Bbb    -0.0021    -0.284    -0.101    -0.095  0.2588  0.7286  0.6342
              Bcc     0.0099     1.334     0.476     0.445  0.8793 -0.4494  0.1575
 
              Baa    -0.0015    -0.801    -0.286    -0.267  0.1650 -0.0781  0.9832
    21 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.2884  0.9571  0.0276
              Bcc     0.0030     1.591     0.568     0.531  0.9432 -0.2790 -0.1804
 
              Baa    -0.0156    -2.098    -0.749    -0.700  0.4614  0.6410 -0.6134
    22 C(13)  Bbb     0.0024     0.317     0.113     0.106  0.1688  0.6153  0.7700
              Bcc     0.0133     1.781     0.635     0.594  0.8710 -0.4589  0.1757
 
              Baa    -0.0121    -6.469    -2.308    -2.158  0.5510  0.1616  0.8187
    23 H(1)   Bbb    -0.0065    -3.445    -1.229    -1.149  0.8343 -0.0826 -0.5451
              Bcc     0.0186     9.913     3.537     3.307 -0.0205  0.9834 -0.1803
 
              Baa    -0.0079     0.572     0.204     0.191 -0.3289 -0.5992  0.7299
    24 O(17)  Bbb    -0.0030     0.216     0.077     0.072 -0.0898  0.7892  0.6075
              Bcc     0.0109    -0.788    -0.281    -0.263  0.9401 -0.1343  0.3134
 
              Baa    -0.0032    -1.693    -0.604    -0.565 -0.4458 -0.2075  0.8708
    25 H(1)   Bbb    -0.0022    -1.186    -0.423    -0.396  0.5629  0.6914  0.4529
              Bcc     0.0054     2.879     1.027     0.960  0.6960 -0.6920  0.1914
 
              Baa    -0.0017    -0.885    -0.316    -0.295 -0.4673 -0.3487  0.8124
    26 H(1)   Bbb    -0.0013    -0.678    -0.242    -0.226  0.0951  0.8938  0.4383
              Bcc     0.0029     1.563     0.558     0.521  0.8790 -0.2821  0.3845
 
              Baa    -4.0181  -568.893  -202.995  -189.762 -0.5226 -0.2136  0.8254
    27 Cu(63) Bbb     1.0722   151.808    54.169    50.638 -0.2637  0.9611  0.0817
              Bcc     2.9459   417.085   148.826   139.124  0.8108  0.1749  0.5586
 
              Baa    -0.1902    -9.957    -3.553    -3.321  0.4787  0.1493  0.8652
    28 Cl(35) Bbb    -0.1893    -9.910    -3.536    -3.306  0.8754 -0.1556 -0.4576
              Bcc     0.3796    19.867     7.089     6.627  0.0663  0.9765 -0.2052
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul 22 05:58:41 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-3.67091110D-01-6.48088231D+00-2.66130209D+00
 Polarizability= 1.71997028D+02-3.04043309D+00 1.53829089D+02
                 4.08530412D+00 2.22306346D+00 1.39684317D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -19.8781   -0.0064   -0.0059    0.0042   12.7107   21.0263
 Low frequencies ---   31.9425   47.0074   52.8077
 Diagonal vibrational polarizability:
      385.6665854     189.2840071     225.3868054
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     27.4605                46.7493                51.3534
 Red. masses --      7.5343                 4.8615                 6.8465
 Frc consts  --      0.0033                 0.0063                 0.0106
 IR Inten    --      9.7625                 1.4891                 8.6131
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.10  -0.05  -0.01    -0.07   0.01   0.12     0.05  -0.05   0.04
     2   6    -0.05  -0.03   0.06     0.02   0.00   0.03    -0.01  -0.01  -0.06
     3   1     0.15   0.02  -0.03    -0.08  -0.02   0.08     0.06   0.00   0.13
     4   1     0.11  -0.02  -0.01    -0.16  -0.03   0.14     0.11  -0.14   0.03
     5   1     0.12  -0.15  -0.03    -0.04   0.07   0.21     0.03  -0.03   0.02
     6   7    -0.10   0.12   0.08     0.03  -0.11  -0.03     0.05  -0.07  -0.01
     7   1    -0.12   0.19   0.25     0.03  -0.16  -0.16     0.10  -0.07  -0.05
     8   1    -0.14   0.26  -0.04     0.04  -0.22   0.06     0.07  -0.09   0.01
     9   6    -0.04  -0.04   0.06     0.06   0.06   0.02    -0.12   0.12  -0.05
    10   1    -0.11  -0.11   0.09     0.06   0.05   0.02     0.00  -0.04  -0.19
    11   8    -0.01  -0.15   0.07     0.07   0.15   0.04    -0.19   0.26  -0.11
    12   1    -0.01  -0.19   0.09     0.06   0.17   0.06    -0.16   0.25  -0.16
    13   8    -0.05   0.05   0.04     0.08   0.01  -0.01    -0.13   0.10   0.02
    14   1    -0.08   0.27   0.04     0.03   0.27   0.09    -0.08   0.17  -0.08
    15   6    -0.02   0.24  -0.05     0.06   0.23  -0.01     0.01   0.17  -0.13
    16   7     0.01   0.01  -0.06     0.06   0.03  -0.11     0.07  -0.03  -0.02
    17   1     0.03   0.30  -0.12     0.13   0.31  -0.10     0.02   0.19  -0.16
    18   1     0.02   0.04  -0.07     0.09   0.08  -0.13     0.04   0.00  -0.02
    19   8    -0.10  -0.08   0.10    -0.02  -0.04   0.02    -0.03  -0.10   0.09
    20   6     0.01   0.07  -0.07     0.04   0.04  -0.07     0.09   0.05  -0.09
    21   1    -0.02   0.28  -0.05     0.04   0.25   0.04     0.02   0.22  -0.18
    22   6    -0.06  -0.03   0.04    -0.04  -0.06   0.05     0.06   0.01  -0.04
    23   1     0.05  -0.03  -0.08     0.05  -0.01  -0.16     0.14  -0.07  -0.01
    24   8    -0.07  -0.05   0.06    -0.14  -0.18   0.19     0.13   0.09  -0.14
    25   1     0.08   0.04  -0.16     0.08   0.00  -0.17     0.18   0.05  -0.15
    26   1    -0.04  -0.01   0.00    -0.16  -0.21   0.20     0.21   0.18  -0.24
    27  29    -0.05  -0.01   0.04     0.02  -0.01  -0.05    -0.01  -0.09   0.08
    28  17     0.25  -0.01  -0.21    -0.09  -0.02  -0.01     0.02  -0.08   0.07
                      4                      5                      6
                      A                      A                      A
 Frequencies --     90.5263                92.9808               112.5367
 Red. masses --      4.7528                 3.8206                 3.9188
 Frc consts  --      0.0229                 0.0195                 0.0292
 IR Inten    --     15.3835                 1.5859                15.0600
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.23  -0.17   0.05     0.15  -0.06   0.04    -0.12   0.03   0.03
     2   6     0.04  -0.10  -0.01    -0.04  -0.01   0.04    -0.01   0.00   0.01
     3   1     0.25  -0.09   0.18     0.25   0.05   0.00    -0.15  -0.02   0.00
     4   1     0.36  -0.26   0.02     0.12  -0.09   0.05    -0.15   0.04   0.03
     5   1     0.20  -0.21  -0.03     0.23  -0.18   0.08    -0.12   0.08   0.04
     6   7     0.01   0.01   0.01    -0.12   0.14   0.01     0.03  -0.08   0.00
     7   1    -0.04   0.04   0.09    -0.14   0.24   0.26     0.03  -0.14  -0.13
     8   1     0.00   0.09  -0.05    -0.25   0.33  -0.16     0.07  -0.19   0.09
     9   6    -0.03   0.05  -0.01    -0.01   0.04   0.02    -0.02   0.04   0.01
    10   1    -0.04  -0.23  -0.09    -0.14  -0.13   0.05     0.04   0.06   0.01
    11   8    -0.04  -0.05  -0.03     0.01   0.09   0.06     0.00  -0.15   0.01
    12   1    -0.01  -0.22  -0.05    -0.01   0.10   0.09     0.02  -0.30   0.00
    13   8    -0.08   0.27   0.01     0.00   0.02  -0.01    -0.07   0.25   0.02
    14   1    -0.10   0.01  -0.03     0.18  -0.11   0.02     0.27  -0.11   0.02
    15   6    -0.10  -0.02  -0.07     0.14  -0.08   0.09     0.18  -0.10   0.08
    16   7    -0.06  -0.01   0.06     0.07  -0.02  -0.10     0.06   0.07  -0.17
    17   1    -0.17   0.01  -0.10     0.22  -0.12   0.13     0.23  -0.12   0.10
    18   1    -0.12  -0.07   0.07     0.14   0.00  -0.11     0.14   0.27  -0.23
    19   8     0.10   0.03  -0.06    -0.08  -0.03  -0.04    -0.03  -0.06   0.05
    20   6    -0.03  -0.04  -0.03     0.03  -0.02   0.01     0.02  -0.01  -0.03
    21   1    -0.08  -0.06  -0.13     0.11  -0.05   0.18     0.14  -0.13   0.20
    22   6     0.02  -0.06  -0.01    -0.04   0.01  -0.01     0.00  -0.02  -0.01
    23   1    -0.03   0.02   0.13     0.05  -0.04  -0.15     0.01  -0.03  -0.35
    24   8    -0.02  -0.18   0.05    -0.06   0.07   0.01     0.03   0.00  -0.05
    25   1    -0.01  -0.05  -0.07    -0.02  -0.01   0.08    -0.10  -0.03   0.02
    26   1    -0.11  -0.26   0.10     0.00   0.12   0.03     0.07   0.05  -0.12
    27  29     0.02   0.04  -0.01    -0.02  -0.04  -0.09    -0.01   0.01   0.03
    28  17    -0.05   0.04   0.03     0.01   0.00   0.10    -0.02   0.01  -0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --    125.3225               133.9372               153.2728
 Red. masses --      6.4363                 5.2723                 8.9667
 Frc consts  --      0.0596                 0.0557                 0.1241
 IR Inten    --      7.4335                13.6020                 0.9781
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.13   0.04   0.04    -0.02   0.19  -0.11     0.19   0.00  -0.03
     2   6     0.00   0.02  -0.02    -0.03   0.16   0.01     0.12   0.02  -0.04
     3   1    -0.17  -0.01   0.05     0.00   0.19  -0.17     0.19   0.02   0.00
     4   1    -0.16   0.02   0.05    -0.02   0.28  -0.12     0.22  -0.02  -0.04
     5   1    -0.14   0.13   0.07    -0.01   0.12  -0.14     0.19  -0.02  -0.05
     6   7     0.00  -0.08  -0.09    -0.03   0.19   0.04     0.06   0.09  -0.08
     7   1     0.00  -0.12  -0.19     0.07   0.31   0.29     0.04   0.11   0.00
     8   1    -0.02  -0.17  -0.03    -0.19   0.36  -0.12     0.04   0.14  -0.12
     9   6     0.06   0.04  -0.04    -0.02   0.06   0.02     0.17   0.05  -0.05
    10   1     0.04   0.08   0.02    -0.03   0.18   0.07     0.07  -0.03  -0.01
    11   8     0.13  -0.14   0.01     0.01  -0.11   0.02     0.22   0.06   0.00
    12   1     0.13  -0.27   0.05     0.01  -0.12   0.03     0.20   0.04   0.06
    13   8     0.05   0.23  -0.08    -0.03   0.12   0.02     0.18   0.05  -0.09
    14   1    -0.24   0.11   0.01    -0.06   0.07   0.01    -0.05  -0.01   0.06
    15   6    -0.14   0.12  -0.03     0.01   0.07  -0.02    -0.09  -0.04   0.02
    16   7    -0.05  -0.09   0.14     0.06  -0.09   0.08    -0.08  -0.02   0.02
    17   1    -0.15   0.13  -0.04     0.03   0.08  -0.03    -0.14  -0.01  -0.01
    18   1    -0.09  -0.29   0.20     0.04  -0.16   0.10    -0.09  -0.05   0.03
    19   8    -0.10  -0.01   0.03     0.07   0.01  -0.05    -0.22  -0.26   0.33
    20   6    -0.02   0.02   0.05     0.08  -0.01   0.02    -0.09  -0.04   0.02
    21   1    -0.12   0.17  -0.11     0.02   0.13  -0.06    -0.08  -0.11   0.00
    22   6    -0.05   0.04   0.03     0.06   0.00   0.01    -0.08  -0.10   0.08
    23   1    -0.01   0.00   0.30     0.10  -0.06   0.14    -0.09   0.01   0.05
    24   8    -0.03   0.13   0.01     0.03   0.00   0.06     0.07   0.02  -0.13
    25   1     0.10   0.05   0.02     0.16   0.00  -0.01    -0.10  -0.06   0.00
    26   1     0.01   0.17   0.03     0.02  -0.02   0.11     0.19   0.16  -0.34
    27  29    -0.01  -0.05  -0.10     0.04  -0.09   0.01    -0.03   0.02   0.04
    28  17     0.12  -0.03   0.15    -0.16  -0.09  -0.07    -0.15   0.03  -0.08
                     10                     11                     12
                      A                      A                      A
 Frequencies --    182.9791               207.9368               229.3375
 Red. masses --      6.8407                 4.8424                 1.3151
 Frc consts  --      0.1349                 0.1234                 0.0408
 IR Inten    --     28.3613                51.2105                 3.1988
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10  -0.04   0.06     0.05   0.07   0.05     0.02   0.01   0.01
     2   6    -0.12  -0.03   0.03     0.10   0.05   0.07     0.02   0.01   0.00
     3   1    -0.06  -0.01   0.01    -0.11  -0.02   0.40    -0.04  -0.02   0.16
     4   1    -0.17  -0.06   0.07     0.43   0.02  -0.04     0.19  -0.02  -0.03
     5   1    -0.05  -0.07   0.12    -0.20   0.22  -0.25    -0.08   0.07  -0.12
     6   7    -0.14   0.00   0.02     0.15  -0.01   0.09     0.02   0.01   0.00
     7   1    -0.16   0.03   0.09     0.15  -0.04   0.01     0.03   0.01   0.00
     8   1    -0.21   0.06  -0.04     0.16  -0.07   0.14     0.02   0.00   0.01
     9   6    -0.11  -0.03   0.02    -0.02  -0.01   0.10     0.01   0.01   0.01
    10   1    -0.14  -0.05   0.04     0.15   0.09   0.00     0.03   0.01  -0.01
    11   8    -0.12  -0.03   0.03    -0.14  -0.06  -0.03     0.00   0.00  -0.01
    12   1    -0.12   0.00   0.02    -0.08  -0.01  -0.15     0.01   0.00  -0.02
    13   8    -0.10  -0.06   0.00    -0.06  -0.06   0.21     0.01   0.00   0.02
    14   1     0.21   0.23   0.28    -0.13  -0.10  -0.15     0.34   0.33   0.42
    15   6     0.01   0.06   0.07    -0.03  -0.02  -0.06     0.01   0.05   0.08
    16   7    -0.01   0.10   0.08    -0.01  -0.07  -0.04    -0.03  -0.01  -0.02
    17   1    -0.19   0.24  -0.11     0.06  -0.10   0.02    -0.31   0.33  -0.22
    18   1    -0.04  -0.03   0.12    -0.01  -0.13  -0.02    -0.02   0.02  -0.02
    19   8     0.06  -0.10   0.24    -0.16  -0.09   0.01     0.01   0.03  -0.06
    20   6     0.01   0.01   0.05    -0.01  -0.02  -0.04    -0.04  -0.02   0.01
    21   1     0.04  -0.25   0.05    -0.04   0.13  -0.06     0.05  -0.46   0.08
    22   6     0.09  -0.05   0.11    -0.09  -0.01  -0.02    -0.03  -0.01  -0.01
    23   1    -0.05   0.19   0.17    -0.01  -0.03   0.02    -0.04  -0.02  -0.04
    24   8     0.21  -0.06  -0.05    -0.11   0.08  -0.01     0.00   0.02  -0.05
    25   1    -0.03  -0.04  -0.02     0.03   0.00  -0.02    -0.05  -0.04  -0.01
    26   1     0.21  -0.04  -0.18    -0.02   0.16  -0.01    -0.03  -0.01  -0.01
    27  29     0.09   0.07  -0.15     0.09   0.01  -0.07    -0.01  -0.02   0.00
    28  17    -0.03  -0.04  -0.01    -0.02   0.05  -0.01     0.00  -0.01   0.00
                     13                     14                     15
                      A                      A                      A
 Frequencies --    243.2422               243.7379               262.2897
 Red. masses --      1.2994                 6.5851                 2.3512
 Frc consts  --      0.0453                 0.2305                 0.0953
 IR Inten    --     15.4038                25.3915                13.3185
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.07    -0.06  -0.01   0.04     0.01  -0.01  -0.06
     2   6    -0.03   0.03  -0.02    -0.04   0.00  -0.01     0.03  -0.03   0.02
     3   1    -0.18  -0.04   0.58    -0.03   0.02   0.00     0.02  -0.03  -0.16
     4   1     0.49  -0.16  -0.04    -0.15  -0.04   0.07    -0.05   0.07  -0.05
     5   1    -0.32   0.22  -0.29    -0.01   0.00   0.13     0.04  -0.05  -0.04
     6   7    -0.02   0.02  -0.02    -0.01  -0.03   0.00     0.02  -0.01   0.02
     7   1    -0.02   0.03  -0.01    -0.03  -0.06  -0.08     0.01  -0.02   0.01
     8   1    -0.04   0.03  -0.02     0.03  -0.08   0.05     0.04  -0.01   0.02
     9   6    -0.01   0.02  -0.03    -0.04  -0.01  -0.02     0.01  -0.01   0.02
    10   1    -0.03   0.02  -0.04    -0.02   0.02  -0.02     0.03  -0.02   0.02
    11   8     0.02  -0.03  -0.01    -0.02  -0.02   0.00    -0.01   0.03   0.01
    12   1     0.01   0.00   0.01    -0.03   0.01   0.01     0.00  -0.01   0.00
    13   8     0.01  -0.03  -0.05    -0.02  -0.03  -0.04     0.00   0.02   0.04
    14   1    -0.08  -0.08  -0.08     0.12   0.16   0.20    -0.26  -0.01   0.03
    15   6     0.02   0.01   0.02     0.10   0.05   0.00     0.00   0.13   0.17
    16   7     0.01   0.01   0.00     0.13  -0.22   0.11    -0.05  -0.06  -0.01
    17   1     0.16  -0.07   0.09     0.01   0.20  -0.16     0.45   0.05   0.24
    18   1     0.01   0.01   0.00     0.08  -0.44   0.18    -0.01  -0.04  -0.02
    19   8     0.03   0.01   0.01     0.01  -0.16  -0.09     0.03   0.03  -0.05
    20   6     0.01   0.01   0.01     0.16  -0.13   0.01    -0.08  -0.06   0.05
    21   1     0.00   0.18   0.05     0.12  -0.08  -0.04    -0.09   0.58   0.35
    22   6     0.02   0.00   0.01     0.08  -0.11  -0.01    -0.04  -0.05   0.00
    23   1     0.01   0.02   0.01     0.16  -0.11   0.29    -0.07  -0.07  -0.04
    24   8     0.03  -0.03   0.00     0.05   0.01   0.02     0.06  -0.04  -0.14
    25   1     0.01   0.01   0.00     0.29  -0.11  -0.03    -0.06  -0.07   0.02
    26   1     0.01  -0.05  -0.01     0.11   0.05   0.08    -0.06  -0.15  -0.08
    27  29    -0.03   0.00   0.00    -0.07   0.00   0.00     0.00   0.00  -0.01
    28  17     0.00  -0.01   0.00    -0.02   0.28  -0.03     0.00   0.02   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    274.4762               285.4700               313.8345
 Red. masses --      2.9483                 6.5402                11.4331
 Frc consts  --      0.1309                 0.3140                 0.6635
 IR Inten    --     27.1750                42.4216                62.9338
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.06   0.23     0.09   0.07  -0.19     0.02   0.01   0.01
     2   6     0.05   0.12  -0.02     0.11   0.00   0.07     0.07   0.00   0.02
     3   1     0.22   0.17   0.01     0.05   0.02  -0.21     0.00  -0.02  -0.05
     4   1    -0.30  -0.10   0.33     0.24   0.29  -0.24    -0.04   0.05   0.02
     5   1     0.33   0.02   0.59     0.00  -0.02  -0.38     0.03   0.03   0.04
     6   7     0.03   0.05  -0.07     0.09  -0.05   0.01     0.05  -0.02  -0.01
     7   1     0.05   0.03  -0.13     0.02  -0.17  -0.24     0.12   0.06   0.14
     8   1     0.03  -0.01  -0.03     0.20  -0.24   0.18    -0.08   0.07  -0.11
     9   6     0.02   0.05  -0.03     0.06  -0.01   0.11     0.04  -0.01   0.03
    10   1     0.04   0.09  -0.05     0.15   0.06   0.10     0.08   0.02   0.03
    11   8    -0.04  -0.13  -0.13    -0.02   0.06   0.04    -0.03   0.00  -0.04
    12   1    -0.02   0.10  -0.23     0.02  -0.04  -0.02     0.00   0.01  -0.11
    13   8     0.01  -0.06   0.06     0.02   0.04   0.20     0.02  -0.01   0.10
    14   1    -0.01   0.00   0.01     0.07  -0.04  -0.05    -0.02  -0.08  -0.10
    15   6     0.01   0.01   0.03     0.05  -0.04  -0.04    -0.10  -0.05  -0.01
    16   7    -0.01   0.00   0.01     0.06   0.03   0.07    -0.07   0.22  -0.04
    17   1     0.06   0.00   0.03    -0.03  -0.06  -0.02    -0.24  -0.13   0.09
    18   1    -0.01  -0.01   0.01     0.03  -0.08   0.10     0.01   0.41  -0.10
    19   8     0.02   0.01  -0.01     0.06  -0.03   0.04     0.09   0.18   0.19
    20   6    -0.01   0.00   0.01     0.09   0.03   0.00    -0.09   0.17   0.04
    21   1     0.00   0.05   0.06     0.07  -0.10  -0.10    -0.07  -0.15  -0.08
    22   6     0.00  -0.01   0.00     0.09   0.01   0.02     0.04   0.13   0.09
    23   1     0.01  -0.01   0.02     0.09   0.07   0.15    -0.07   0.09  -0.22
    24   8     0.02  -0.03  -0.02     0.08  -0.06   0.06     0.11  -0.12   0.02
    25   1    -0.01  -0.01   0.00     0.09   0.03   0.01    -0.21   0.15   0.07
    26   1    -0.01  -0.06  -0.02     0.08  -0.05   0.00    -0.02  -0.20  -0.13
    27  29    -0.05   0.01  -0.01    -0.19   0.05  -0.09    -0.03  -0.26  -0.07
    28  17     0.00  -0.04   0.00     0.02  -0.09   0.01     0.00   0.27  -0.03
                     19                     20                     21
                      A                      A                      A
 Frequencies --    382.6626               391.2851               454.6372
 Red. masses --      2.7689                 2.6000                 3.4431
 Frc consts  --      0.2389                 0.2345                 0.4193
 IR Inten    --      2.6812                 2.1640                25.7433
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14   0.08  -0.02    -0.06  -0.03   0.00     0.03   0.01  -0.02
     2   6    -0.08   0.12  -0.02     0.02  -0.04   0.01    -0.01   0.02   0.00
     3   1     0.28   0.25  -0.05    -0.10  -0.08  -0.01     0.05   0.04  -0.02
     4   1     0.16   0.05  -0.03    -0.09  -0.01   0.01     0.06   0.04  -0.03
     5   1     0.23  -0.14  -0.02    -0.08   0.04   0.01     0.04  -0.05  -0.05
     6   7     0.04  -0.09   0.00    -0.01   0.02   0.01    -0.05  -0.03  -0.07
     7   1     0.11  -0.21  -0.34    -0.02   0.08   0.14    -0.04  -0.05  -0.12
     8   1     0.14  -0.36   0.23    -0.04   0.13  -0.08    -0.08  -0.09  -0.03
     9   6    -0.12   0.06   0.01     0.04  -0.02   0.00     0.02   0.01   0.01
    10   1    -0.05   0.10  -0.15     0.02  -0.03   0.05    -0.03   0.01   0.04
    11   8     0.02  -0.05   0.16     0.00   0.02  -0.05     0.00   0.00   0.00
    12   1    -0.08   0.15   0.31     0.03  -0.06  -0.10     0.01   0.01  -0.02
    13   8    -0.06  -0.04  -0.11     0.02   0.02   0.03     0.01   0.00   0.05
    14   1     0.11   0.00  -0.03     0.36   0.00  -0.11     0.12   0.00  -0.04
    15   6     0.04   0.00   0.01     0.16  -0.01  -0.01     0.09   0.02   0.01
    16   7    -0.01  -0.01   0.03    -0.03  -0.05   0.11    -0.14   0.24   0.12
    17   1     0.05  -0.02   0.02     0.20  -0.05   0.03     0.31   0.01   0.00
    18   1    -0.06  -0.10   0.05    -0.19  -0.36   0.20    -0.36   0.05   0.18
    19   8    -0.03   0.04   0.03    -0.06   0.07   0.06     0.00  -0.14  -0.12
    20   6    -0.01   0.04  -0.02     0.02   0.11  -0.08    -0.03  -0.02  -0.08
    21   1     0.02  -0.05   0.07     0.11  -0.13   0.17     0.01   0.11   0.22
    22   6    -0.03   0.04  -0.03    -0.05   0.09  -0.08     0.06  -0.09  -0.04
    23   1     0.03   0.02   0.12     0.07   0.09   0.41    -0.13   0.39   0.33
    24   8    -0.02  -0.05  -0.04    -0.06  -0.12  -0.08    -0.02   0.07   0.05
    25   1     0.01   0.07   0.01     0.09   0.17   0.01    -0.16  -0.11  -0.20
    26   1    -0.06  -0.07  -0.11    -0.10  -0.12  -0.27     0.15   0.21   0.09
    27  29     0.01  -0.01   0.00     0.01   0.00   0.01     0.01  -0.03   0.01
    28  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
                     22                     23                     24
                      A                      A                      A
 Frequencies --    472.2669               534.1726               539.9166
 Red. masses --      3.5637                 1.1625                 1.9402
 Frc consts  --      0.4683                 0.1954                 0.3332
 IR Inten    --     16.5419               193.1579                84.4603
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05  -0.03   0.04     0.00   0.00   0.00    -0.04  -0.06  -0.02
     2   6     0.07  -0.04  -0.03     0.00   0.00  -0.01     0.06  -0.04  -0.09
     3   1    -0.10  -0.10   0.00    -0.01  -0.01   0.00    -0.12  -0.14   0.01
     4   1    -0.22  -0.10   0.09     0.00  -0.01   0.00    -0.10  -0.12  -0.01
     5   1    -0.01   0.14   0.21     0.00   0.01   0.00    -0.07   0.13   0.05
     6   7     0.24   0.05   0.24     0.00   0.00  -0.01     0.05   0.05  -0.14
     7   1     0.30   0.17   0.48     0.00   0.00  -0.01     0.02   0.10   0.01
     8   1     0.26   0.30   0.05     0.01   0.00  -0.01     0.00   0.15  -0.23
     9   6    -0.07  -0.02  -0.05     0.00   0.00   0.00    -0.03   0.01   0.01
    10   1     0.13  -0.01  -0.19     0.00   0.00  -0.01     0.05  -0.06  -0.14
    11   8     0.01   0.00   0.04     0.00   0.00   0.01     0.03  -0.05   0.11
    12   1    -0.04   0.05   0.13    -0.01   0.04   0.01    -0.14   0.81   0.23
    13   8    -0.04   0.00  -0.16     0.00   0.00   0.00    -0.06   0.01   0.09
    14   1     0.01   0.00  -0.01    -0.03   0.01   0.04     0.02   0.00  -0.01
    15   6     0.01   0.00   0.00    -0.02   0.01   0.02     0.01   0.00  -0.01
    16   7    -0.03   0.09   0.03    -0.01  -0.03  -0.01    -0.01  -0.01   0.00
    17   1     0.07   0.00   0.00     0.02   0.02   0.00     0.01   0.00  -0.01
    18   1    -0.09  -0.01   0.06     0.01   0.01  -0.02    -0.01   0.03  -0.01
    19   8     0.00  -0.04  -0.03     0.03   0.02  -0.01     0.00   0.00   0.01
    20   6    -0.01   0.00  -0.02    -0.01  -0.01   0.01     0.00   0.00  -0.01
    21   1     0.00   0.03   0.05    -0.01   0.03   0.02     0.01  -0.01   0.00
    22   6     0.02  -0.02   0.00     0.02   0.01  -0.02     0.00   0.00   0.00
    23   1    -0.06   0.17   0.11    -0.01  -0.06  -0.04     0.00  -0.04  -0.02
    24   8     0.01   0.01   0.02    -0.03  -0.04   0.06     0.00   0.01   0.00
    25   1    -0.06  -0.03  -0.05    -0.02   0.00   0.03     0.01   0.00  -0.01
    26   1     0.05   0.05   0.01     0.51   0.53  -0.66    -0.04  -0.04   0.07
    27  29    -0.04   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    548.9524               564.3835               628.4467
 Red. masses --      1.6365                 4.1207                 1.3927
 Frc consts  --      0.2906                 0.7733                 0.3241
 IR Inten    --     98.2595                 8.4006                55.8681
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.02    -0.01   0.00   0.00     0.01   0.01   0.00
     2   6    -0.04  -0.01   0.07     0.00   0.00  -0.01     0.00   0.00   0.01
     3   1     0.03   0.02  -0.05     0.00   0.02   0.01     0.01   0.02   0.00
     4   1     0.09   0.11  -0.05     0.01  -0.01  -0.01     0.02   0.03   0.00
     5   1    -0.01  -0.09  -0.10    -0.02   0.01  -0.01     0.00   0.00  -0.01
     6   7    -0.05  -0.05   0.11     0.00  -0.02  -0.03     0.00  -0.03   0.01
     7   1    -0.03  -0.07   0.06     0.06   0.04   0.10     0.05   0.02   0.11
     8   1    -0.03  -0.08   0.14    -0.10   0.06  -0.11    -0.10   0.04  -0.07
     9   6     0.04   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.04   0.00   0.07     0.01   0.01  -0.01     0.01   0.01   0.00
    11   8     0.00  -0.07  -0.09     0.00   0.00   0.01     0.00   0.00   0.00
    12   1    -0.08   0.91  -0.18    -0.01   0.04   0.02     0.00   0.00  -0.01
    13   8     0.05   0.04  -0.04    -0.01   0.00   0.02     0.00   0.00  -0.02
    14   1    -0.01   0.00   0.00    -0.30  -0.03   0.13     0.09   0.01  -0.04
    15   6     0.00   0.00   0.00    -0.09   0.00   0.06     0.03   0.01  -0.02
    16   7     0.00   0.00   0.00     0.22   0.20   0.09    -0.04  -0.03   0.14
    17   1    -0.01   0.00   0.00    -0.30  -0.01   0.09     0.05   0.00  -0.01
    18   1     0.00  -0.02   0.00     0.27   0.17   0.11    -0.04   0.72  -0.07
    19   8     0.00   0.00   0.00    -0.14  -0.05  -0.13    -0.02  -0.02  -0.01
    20   6     0.00   0.00   0.00     0.12   0.01   0.17     0.01   0.02   0.00
    21   1     0.00   0.00   0.00     0.01   0.05  -0.27     0.02  -0.01   0.02
    22   6     0.00   0.00   0.00    -0.06   0.01  -0.04     0.01   0.01  -0.02
    23   1     0.00   0.02   0.02     0.08   0.28   0.05     0.11  -0.50  -0.36
    24   8     0.00   0.00   0.00    -0.04  -0.14  -0.12     0.00  -0.01  -0.01
    25   1     0.00   0.00   0.00     0.08   0.03   0.24     0.06   0.03  -0.01
    26   1     0.00   0.01  -0.01    -0.06  -0.11  -0.41    -0.02  -0.03  -0.01
    27  29     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.01  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    634.5332               704.0020               722.9972
 Red. masses --      1.5800                 5.5952                 5.8745
 Frc consts  --      0.3748                 1.6339                 1.8092
 IR Inten    --     62.3736                19.9679                28.3526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.05   0.00    -0.07  -0.14  -0.07    -0.01  -0.01   0.00
     2   6     0.01  -0.02   0.00    -0.24   0.07  -0.18    -0.01   0.00   0.00
     3   1    -0.07  -0.10   0.01     0.09   0.09   0.03    -0.01  -0.01   0.00
     4   1    -0.06  -0.08   0.01    -0.02  -0.34  -0.07    -0.01  -0.03   0.00
     5   1    -0.03   0.03   0.04     0.02  -0.29  -0.02     0.00   0.00   0.01
     6   7    -0.02   0.18   0.03     0.00  -0.03   0.17     0.00   0.04   0.01
     7   1    -0.31  -0.14  -0.54     0.22   0.01   0.15    -0.04  -0.02  -0.09
     8   1     0.49  -0.22   0.44     0.19   0.02   0.17     0.08  -0.04   0.09
     9   6     0.01  -0.02  -0.01     0.03   0.25  -0.13     0.00   0.00   0.00
    10   1    -0.02  -0.06   0.03    -0.22   0.03  -0.36    -0.01  -0.01   0.00
    11   8     0.00   0.01   0.00     0.22   0.00  -0.08     0.01   0.00   0.00
    12   1     0.00   0.04   0.00     0.17  -0.24   0.10     0.01   0.00   0.00
    13   8     0.00   0.01  -0.01    -0.03  -0.07   0.26     0.00   0.00   0.01
    14   1     0.01   0.00  -0.01     0.01   0.00  -0.01    -0.13   0.02   0.07
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.01  -0.13
    16   7     0.00   0.01   0.03    -0.01  -0.01   0.01     0.08   0.10   0.10
    17   1    -0.02  -0.01   0.02     0.00  -0.01   0.01     0.16   0.11  -0.28
    18   1     0.01   0.13   0.00     0.00   0.04  -0.01    -0.13   0.29   0.06
    19   8    -0.02  -0.02  -0.02    -0.01  -0.01   0.00     0.14   0.21   0.16
    20   6     0.01   0.03   0.01     0.00   0.01   0.00     0.10  -0.29  -0.02
    21   1     0.00  -0.01  -0.01     0.00  -0.01   0.01     0.14   0.14  -0.24
    22   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.22  -0.18   0.09
    23   1     0.03  -0.09  -0.06     0.01  -0.04  -0.03    -0.04   0.13   0.03
    24   8     0.01  -0.01   0.00     0.01   0.00   0.00    -0.17   0.07  -0.13
    25   1     0.01   0.03   0.02     0.00   0.01   0.00     0.03  -0.38  -0.16
    26   1    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.00   0.21  -0.07
    27  29     0.01  -0.02   0.00     0.00   0.00  -0.01    -0.01  -0.01  -0.01
    28  17    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    784.9511               786.0728               861.3983
 Red. masses --      4.5090                 4.4793                 2.8199
 Frc consts  --      1.6369                 1.6308                 1.2328
 IR Inten    --      5.5156                 5.3618                10.4284
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.11  -0.02    -0.02  -0.09  -0.02     0.07   0.10   0.06
     2   6     0.05  -0.02   0.06     0.05  -0.02   0.05     0.15  -0.10   0.08
     3   1    -0.13  -0.29  -0.21    -0.11  -0.24  -0.17    -0.16  -0.26  -0.18
     4   1    -0.06   0.22  -0.04    -0.05   0.19  -0.03    -0.04   0.55   0.06
     5   1    -0.12  -0.09  -0.14    -0.10  -0.07  -0.12    -0.09   0.32  -0.06
     6   7     0.03   0.03  -0.04     0.02   0.01  -0.04    -0.08  -0.03   0.04
     7   1    -0.06   0.01  -0.04    -0.04   0.01  -0.01    -0.28  -0.08   0.02
     8   1    -0.01   0.03  -0.05    -0.02   0.03  -0.06    -0.09  -0.04   0.04
     9   6    -0.04   0.33   0.10    -0.03   0.27   0.08    -0.07   0.09  -0.14
    10   1    -0.01  -0.19  -0.18    -0.01  -0.15  -0.15     0.01  -0.32  -0.01
    11   8    -0.10  -0.07   0.04    -0.08  -0.06   0.03     0.13   0.00  -0.06
    12   1     0.01  -0.22  -0.16     0.01  -0.18  -0.13    -0.02  -0.05   0.30
    13   8     0.11  -0.07  -0.06     0.09  -0.06  -0.05    -0.15  -0.05   0.02
    14   1    -0.18   0.06   0.28     0.21  -0.07  -0.34    -0.02   0.01   0.03
    15   6    -0.05  -0.02   0.06     0.07   0.03  -0.08     0.01   0.00  -0.01
    16   7     0.03   0.02   0.01    -0.03  -0.02  -0.01    -0.01   0.00   0.00
    17   1     0.10   0.16  -0.15    -0.12  -0.19   0.17     0.02   0.03  -0.04
    18   1    -0.01   0.05   0.00     0.02  -0.09   0.01     0.00  -0.01   0.00
    19   8     0.04  -0.03   0.11    -0.05   0.04  -0.13    -0.01   0.01   0.00
    20   6     0.02  -0.08  -0.01    -0.01   0.10   0.03     0.01  -0.02   0.01
    21   1    -0.07   0.12   0.10     0.10  -0.14  -0.15     0.02   0.03  -0.04
    22   6     0.12   0.11  -0.24    -0.14  -0.12   0.29     0.00   0.02   0.00
    23   1    -0.05   0.06  -0.01     0.01  -0.03   0.01    -0.04   0.02   0.00
    24   8    -0.09   0.00   0.00     0.11   0.00   0.00     0.01   0.00   0.01
    25   1    -0.05   0.01   0.22     0.07  -0.01  -0.24    -0.01  -0.01   0.03
    26   1    -0.08  -0.02   0.20     0.09   0.01  -0.25    -0.01  -0.02  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    878.2890               970.3289               974.5976
 Red. masses --      2.9226                 2.3870                 2.3459
 Frc consts  --      1.3283                 1.3242                 1.3128
 IR Inten    --      5.1516                63.3142                 8.4811
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.01     0.06   0.08  -0.04    -0.07  -0.10   0.05
     2   6     0.02  -0.01   0.01     0.01  -0.04  -0.12    -0.02   0.06   0.14
     3   1    -0.01  -0.02  -0.02    -0.08  -0.06   0.08     0.10   0.06  -0.10
     4   1     0.00   0.07   0.00    -0.14  -0.16   0.03     0.18   0.17  -0.03
     5   1    -0.02   0.03  -0.01     0.06   0.41   0.16    -0.05  -0.51  -0.19
     6   7    -0.01   0.00   0.00    -0.08  -0.04   0.05     0.10   0.05  -0.06
     7   1    -0.04  -0.01   0.01    -0.03  -0.02   0.08     0.06   0.03  -0.08
     8   1    -0.01   0.00   0.00     0.10   0.00   0.06    -0.12   0.00  -0.08
     9   6    -0.01   0.02  -0.01     0.02   0.01   0.04    -0.02  -0.02  -0.04
    10   1     0.01  -0.04   0.00    -0.05  -0.15  -0.20     0.06   0.19   0.24
    11   8     0.01   0.00   0.00    -0.04  -0.01   0.03     0.05   0.01  -0.04
    12   1     0.00  -0.01   0.03     0.02  -0.02  -0.09    -0.02   0.03   0.10
    13   8    -0.01  -0.01   0.00     0.05   0.01   0.01    -0.06  -0.01  -0.01
    14   1     0.21  -0.07  -0.27    -0.14  -0.04  -0.04    -0.12  -0.04  -0.03
    15   6    -0.10   0.04   0.10     0.12   0.04  -0.02     0.10   0.03  -0.02
    16   7     0.09   0.00   0.03    -0.12   0.00  -0.03    -0.10   0.00  -0.03
    17   1    -0.24  -0.25   0.44    -0.23  -0.01   0.06    -0.19   0.00   0.04
    18   1     0.14  -0.02   0.03     0.08  -0.13  -0.01     0.05  -0.10  -0.01
    19   8     0.16  -0.05   0.04     0.05  -0.04   0.01     0.04  -0.03   0.01
    20   6    -0.03   0.18  -0.04     0.02   0.06   0.14     0.01   0.05   0.12
    21   1    -0.12  -0.25   0.21     0.26   0.09  -0.47     0.22   0.08  -0.39
    22   6    -0.02  -0.17  -0.05     0.02  -0.04  -0.04     0.01  -0.03  -0.03
    23   1     0.21  -0.09   0.02    -0.10  -0.05  -0.06    -0.08  -0.04  -0.04
    24   8    -0.13   0.04  -0.08    -0.06   0.00  -0.04    -0.04   0.00  -0.03
    25   1     0.18   0.16  -0.23    -0.07   0.10   0.29    -0.07   0.08   0.24
    26   1     0.11   0.20   0.20     0.04   0.06   0.10     0.03   0.05   0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1082.4980              1087.8684              1108.3241
 Red. masses --      1.7682                 1.8473                 1.4200
 Frc consts  --      1.2208                 1.2881                 1.0277
 IR Inten    --      1.9954                 2.7208                 3.4241
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01    -0.02   0.11   0.12     0.07  -0.06   0.04
     2   6     0.01   0.00   0.00    -0.13  -0.14  -0.06    -0.08   0.09  -0.01
     3   1     0.00   0.00   0.01     0.11   0.19  -0.14    -0.18  -0.44  -0.19
     4   1    -0.01  -0.03   0.00     0.20   0.50   0.04    -0.13   0.34   0.06
     5   1     0.01   0.01   0.01    -0.07  -0.24  -0.19    -0.13   0.21  -0.10
     6   7     0.00   0.00   0.00     0.05   0.01  -0.05     0.01   0.01  -0.01
     7   1     0.00   0.00   0.00    -0.09   0.03   0.08     0.44   0.09  -0.07
     8   1    -0.02  -0.01   0.00     0.50   0.19  -0.11    -0.08  -0.12   0.08
     9   6     0.00   0.00   0.00     0.02  -0.02   0.01     0.02  -0.08   0.01
    10   1     0.01   0.01   0.01    -0.15  -0.24  -0.24    -0.27  -0.22  -0.13
    11   8     0.00   0.00   0.00    -0.01   0.00   0.01     0.00   0.01   0.00
    12   1     0.00   0.00   0.00     0.03   0.02  -0.09     0.01   0.02  -0.04
    13   8     0.00   0.00   0.00     0.03   0.01   0.02     0.01   0.02   0.01
    14   1    -0.27  -0.13   0.06    -0.04  -0.01   0.03     0.11  -0.01  -0.14
    15   6     0.00   0.00   0.16     0.00  -0.01   0.01    -0.01   0.04  -0.01
    16   7    -0.06  -0.01  -0.04    -0.01   0.00   0.00     0.00  -0.01   0.00
    17   1    -0.40  -0.09   0.30    -0.01   0.01  -0.01    -0.03  -0.07   0.12
    18   1    -0.56   0.16  -0.07    -0.03   0.00   0.00     0.00   0.04  -0.01
    19   8    -0.02   0.02   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    20   6     0.15  -0.02  -0.11     0.01   0.00  -0.01     0.01  -0.04   0.02
    21   1     0.15   0.00  -0.31     0.01   0.02  -0.03    -0.01  -0.09   0.03
    22   6    -0.01   0.02   0.00     0.00   0.00   0.00     0.01   0.02  -0.02
    23   1     0.12  -0.01   0.13     0.05  -0.03   0.01    -0.17   0.09  -0.02
    24   8     0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.15  -0.09  -0.24    -0.02   0.00   0.00     0.12  -0.04  -0.07
    26   1    -0.04  -0.04  -0.05     0.00   0.00   0.00    -0.01  -0.01  -0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1124.8973              1178.7217              1186.7006
 Red. masses --      1.5421                 2.0505                 2.2755
 Frc consts  --      1.1497                 1.6785                 1.8880
 IR Inten    --      5.4139               315.4875                46.5312
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03  -0.01     0.04   0.06  -0.06    -0.02  -0.03   0.03
     2   6     0.02  -0.04   0.00    -0.14  -0.09   0.08     0.07   0.04  -0.04
     3   1     0.06   0.17   0.06    -0.06   0.01   0.15     0.03   0.01  -0.07
     4   1     0.07  -0.11  -0.02    -0.17  -0.21   0.01     0.08   0.10  -0.01
     5   1     0.06  -0.11   0.03     0.06   0.29   0.13    -0.03  -0.14  -0.06
     6   7     0.00   0.00   0.00     0.15   0.04  -0.01    -0.08  -0.02   0.01
     7   1    -0.18  -0.04   0.02    -0.30  -0.14  -0.23     0.16   0.08   0.11
     8   1     0.06   0.06  -0.04    -0.52  -0.04  -0.09     0.28   0.02   0.05
     9   6    -0.01   0.03   0.00    -0.02   0.02   0.04     0.01   0.00  -0.02
    10   1     0.09   0.08   0.04    -0.21  -0.22  -0.02     0.11   0.11   0.02
    11   8     0.00   0.00   0.00     0.03   0.00  -0.03    -0.02   0.00   0.01
    12   1     0.00  -0.01   0.01     0.06   0.00  -0.09    -0.04   0.00   0.06
    13   8     0.00  -0.01   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    14   1     0.31  -0.01  -0.43    -0.03  -0.03  -0.06    -0.07  -0.07  -0.17
    15   6    -0.01   0.11  -0.03     0.04   0.02   0.00     0.08   0.06   0.00
    16   7    -0.02   0.00  -0.01     0.07  -0.03   0.01     0.15  -0.06   0.03
    17   1    -0.08  -0.21   0.33    -0.10  -0.01   0.04    -0.25  -0.03   0.12
    18   1     0.09   0.04  -0.02    -0.20   0.16  -0.03    -0.34   0.29  -0.04
    19   8    -0.02   0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    20   6     0.01  -0.12   0.08    -0.10   0.00  -0.01    -0.22  -0.03  -0.02
    21   1    -0.01  -0.26   0.07     0.08   0.01  -0.13     0.18   0.01  -0.30
    22   6     0.04   0.05  -0.05     0.00   0.00  -0.02     0.00   0.01  -0.04
    23   1    -0.32   0.16  -0.08    -0.06   0.13   0.09    -0.05   0.21   0.18
    24   8     0.00  -0.01   0.01     0.01   0.00   0.01     0.03   0.00   0.03
    25   1     0.28  -0.18  -0.21    -0.15   0.02   0.08    -0.38  -0.02   0.09
    26   1    -0.05  -0.04  -0.05     0.04   0.01   0.05     0.07   0.02   0.09
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1212.9441              1216.1414              1244.7896
 Red. masses --      1.2389                 1.3502                 1.4001
 Frc consts  --      1.0739                 1.1765                 1.2782
 IR Inten    --    117.0761                69.0317               117.8340
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.01     0.02   0.02  -0.05     0.00  -0.01   0.01
     2   6     0.01   0.03  -0.03    -0.05  -0.07   0.10    -0.01   0.01  -0.04
     3   1     0.00  -0.03  -0.04    -0.03   0.03   0.15     0.02   0.00  -0.04
     4   1     0.00   0.06   0.01    -0.08  -0.17  -0.01     0.02   0.06   0.00
     5   1    -0.04   0.00  -0.04     0.06   0.19   0.12    -0.02   0.00  -0.02
     6   7     0.01   0.00   0.02    -0.01   0.00  -0.06     0.03   0.00   0.03
     7   1    -0.15  -0.06  -0.04     0.52   0.18   0.08    -0.16  -0.07  -0.05
     8   1    -0.19  -0.01  -0.01     0.44  -0.01   0.04    -0.16   0.01  -0.02
     9   6     0.01  -0.02   0.00    -0.01   0.05   0.00     0.04   0.00  -0.08
    10   1     0.01  -0.01  -0.13    -0.13  -0.07   0.40    -0.07  -0.02   0.09
    11   8     0.00   0.00   0.01     0.00  -0.01  -0.04    -0.08  -0.01  -0.03
    12   1     0.04   0.01  -0.07    -0.11  -0.03   0.22    -0.47  -0.08   0.82
    13   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.09   0.02   0.03
    14   1    -0.07  -0.06  -0.07    -0.02  -0.02  -0.02     0.00   0.00   0.00
    15   6     0.03   0.02   0.03     0.01   0.01   0.01     0.00   0.00   0.00
    16   7    -0.01   0.05   0.04    -0.01   0.02   0.01     0.00   0.00   0.00
    17   1    -0.13  -0.02   0.08    -0.04  -0.01   0.02     0.00   0.00   0.00
    18   1     0.42  -0.32   0.11     0.15  -0.11   0.04    -0.01   0.00   0.00
    19   8    -0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.06  -0.05  -0.04    -0.02  -0.01  -0.01     0.00   0.00   0.00
    21   1     0.10  -0.02  -0.18     0.03  -0.01  -0.06     0.00   0.00   0.00
    22   6     0.02   0.02  -0.03     0.01   0.01  -0.01     0.00   0.00   0.00
    23   1     0.37  -0.32  -0.09     0.13  -0.12  -0.04     0.00   0.00   0.00
    24   8     0.00   0.01   0.02     0.00   0.01   0.01     0.00   0.00   0.00
    25   1    -0.25  -0.24  -0.32    -0.08  -0.08  -0.11     0.01   0.00   0.00
    26   1    -0.13  -0.08  -0.14    -0.05  -0.03  -0.06    -0.01   0.00  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1255.5362              1327.8531              1341.9667
 Red. masses --      1.3409                 1.2460                 1.2194
 Frc consts  --      1.2454                 1.2944                 1.2938
 IR Inten    --    223.7213                 1.7078                 6.7972
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.08  -0.05   0.00     0.01  -0.02   0.00
     2   6     0.00   0.00   0.00    -0.08   0.04   0.00    -0.01   0.00   0.00
     3   1     0.00   0.00   0.00    -0.09  -0.26  -0.04     0.01  -0.02   0.00
     4   1    -0.01   0.00   0.00    -0.16   0.09   0.05    -0.04   0.05   0.01
     5   1     0.00   0.01   0.00    -0.06   0.23  -0.04    -0.03   0.08  -0.01
     6   7     0.00   0.00   0.00     0.02  -0.05  -0.01     0.01  -0.01   0.00
     7   1     0.01   0.00   0.00    -0.46  -0.10   0.14    -0.05  -0.01   0.02
     8   1    -0.01   0.00   0.00     0.36   0.24  -0.18     0.03   0.03  -0.02
     9   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.00  -0.01
    10   1    -0.01  -0.01   0.01     0.16   0.48   0.27     0.01   0.06   0.07
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    12   1     0.00   0.00   0.01     0.02   0.00  -0.04     0.01   0.00  -0.03
    13   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01  -0.01  -0.03    -0.03  -0.01   0.03     0.17   0.05  -0.18
    15   6     0.00   0.01   0.01     0.01  -0.01   0.01    -0.04   0.07  -0.04
    16   7    -0.01   0.03   0.01     0.00   0.00   0.01     0.00   0.03  -0.03
    17   1    -0.03  -0.01   0.04    -0.02   0.01  -0.02     0.07  -0.10   0.15
    18   1     0.11  -0.10   0.04     0.05   0.01   0.00    -0.31  -0.08   0.00
    19   8    -0.08   0.07   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    20   6     0.01  -0.03  -0.02    -0.01   0.01  -0.01     0.06  -0.06   0.01
    21   1     0.00  -0.03   0.00     0.01   0.02  -0.02    -0.08  -0.17   0.13
    22   6    -0.03  -0.02  -0.04     0.00   0.00   0.00    -0.02  -0.01   0.00
    23   1     0.11  -0.10  -0.04    -0.08   0.04  -0.02     0.46  -0.21   0.08
    24   8     0.05  -0.07  -0.02     0.00   0.00   0.00     0.01   0.01   0.01
    25   1     0.05   0.01   0.03     0.04   0.00  -0.07    -0.37   0.06   0.54
    26   1     0.60   0.30   0.68     0.01   0.01   0.01    -0.05  -0.03  -0.06
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1367.6536              1386.7273              1430.7228
 Red. masses --      2.0165                 1.8541                 1.7153
 Frc consts  --      2.2222                 2.1007                 2.0687
 IR Inten    --    362.2662               296.9439               205.5535
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01  -0.03     0.00   0.01   0.01     0.04   0.01   0.05
     2   6     0.02   0.10   0.08     0.00  -0.02  -0.01    -0.04  -0.13  -0.07
     3   1    -0.04  -0.02   0.04    -0.02  -0.02  -0.02     0.02  -0.07  -0.13
     4   1    -0.02  -0.14  -0.02     0.02  -0.01   0.00    -0.06   0.07   0.06
     5   1     0.04  -0.04   0.04     0.01  -0.04  -0.01    -0.09   0.03  -0.15
     6   7    -0.02  -0.03  -0.03     0.00   0.01   0.00    -0.03   0.05   0.01
     7   1    -0.26  -0.02   0.16     0.04   0.00  -0.03     0.32   0.07  -0.15
     8   1     0.33   0.13  -0.09    -0.04  -0.02   0.02    -0.29  -0.14   0.11
     9   6    -0.09  -0.06   0.18     0.00   0.01  -0.01    -0.07   0.01   0.13
    10   1    -0.01  -0.19  -0.67     0.02   0.03   0.05     0.48   0.59  -0.08
    11   8     0.07   0.01  -0.12     0.00   0.00   0.01     0.04   0.00  -0.07
    12   1    -0.15  -0.02   0.37     0.01   0.00  -0.02    -0.07  -0.01   0.19
    13   8     0.01   0.01  -0.02     0.00   0.00   0.00     0.01   0.00  -0.01
    14   1     0.01   0.00  -0.02    -0.13  -0.06  -0.02     0.01   0.00   0.00
    15   6     0.00   0.01   0.00     0.02   0.02   0.03     0.00   0.00   0.00
    16   7     0.00   0.01   0.00    -0.02   0.03   0.04     0.00   0.00   0.00
    17   1     0.00  -0.01   0.02    -0.12  -0.01   0.07     0.01   0.00   0.00
    18   1     0.01  -0.02   0.01     0.36  -0.07   0.05    -0.01  -0.01   0.00
    19   8     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    20   6     0.01  -0.01  -0.01    -0.01  -0.04  -0.13     0.00   0.00   0.00
    21   1     0.00  -0.03   0.01     0.04  -0.08  -0.03     0.00   0.00   0.00
    22   6    -0.01  -0.01  -0.01    -0.12  -0.08  -0.09     0.00   0.00   0.00
    23   1     0.02  -0.02  -0.01    -0.27   0.05  -0.16     0.03  -0.02   0.00
    24   8     0.01   0.00   0.01     0.09   0.03   0.08     0.00   0.00   0.00
    25   1    -0.03   0.03   0.10     0.33   0.39   0.55    -0.03  -0.02  -0.01
    26   1    -0.01  -0.01  -0.02    -0.13  -0.11  -0.20     0.01   0.01   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1438.6255              1481.0930              1484.3835
 Red. masses --      1.4448                 1.3222                 1.3568
 Frc consts  --      1.7618                 1.7089                 1.7614
 IR Inten    --     71.8604                30.8326                16.9807
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02  -0.01     0.00   0.01   0.01     0.01   0.07   0.05
     2   6     0.00   0.00   0.01     0.00   0.00  -0.01     0.03   0.03  -0.09
     3   1     0.05   0.06   0.03    -0.02  -0.03  -0.04    -0.09  -0.19  -0.35
     4   1    -0.03   0.07   0.00     0.00  -0.06   0.01    -0.02  -0.43   0.08
     5   1    -0.03   0.09   0.01    -0.01  -0.04  -0.04    -0.12  -0.23  -0.32
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02   0.02
     7   1     0.00   0.00   0.00    -0.01   0.00   0.00    -0.08  -0.05   0.00
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.04  -0.03
     9   6     0.00   0.00   0.00     0.00   0.00   0.01    -0.04   0.01   0.09
    10   1     0.02   0.02  -0.04    -0.03  -0.02   0.06    -0.30  -0.22   0.51
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.03
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    13   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    14   1    -0.01   0.01   0.07    -0.26   0.17   0.41     0.04  -0.02  -0.05
    15   6     0.03  -0.03  -0.03     0.06   0.00  -0.10    -0.01   0.00   0.01
    16   7     0.00   0.05  -0.05     0.00  -0.01   0.00     0.00   0.01  -0.01
    17   1    -0.03   0.03  -0.09    -0.37  -0.30   0.30     0.04   0.04  -0.04
    18   1    -0.32  -0.04  -0.01    -0.01   0.01   0.00    -0.06  -0.02   0.00
    19   8     0.00   0.00   0.01    -0.01   0.01   0.01     0.00   0.00   0.00
    20   6    -0.11  -0.02   0.10     0.03   0.03   0.04    -0.01  -0.01   0.01
    21   1    -0.01   0.11   0.05    -0.15   0.08   0.49     0.02   0.00  -0.06
    22   6    -0.04  -0.02  -0.06    -0.04  -0.03  -0.07     0.00   0.00   0.00
    23   1     0.46  -0.17   0.11    -0.04   0.01   0.00     0.08  -0.04   0.01
    24   8     0.03   0.01   0.03     0.03   0.01   0.03     0.00   0.00   0.00
    25   1     0.72   0.11  -0.13    -0.22  -0.14  -0.16     0.07   0.02   0.01
    26   1    -0.04  -0.03  -0.07    -0.01  -0.02  -0.04     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1508.4853              1514.1871              1548.9126
 Red. masses --      1.4091                 1.7959                 1.0472
 Frc consts  --      1.8891                 2.4259                 1.4802
 IR Inten    --     35.2379               119.9786                27.1503
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.10   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.03   0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.32   0.37  -0.02     0.00   0.00   0.01     0.01   0.02   0.02
     4   1     0.25   0.40  -0.10     0.00   0.01   0.00    -0.04   0.00   0.01
     5   1    -0.06   0.44   0.27     0.00   0.00   0.01    -0.02  -0.01  -0.03
     6   7     0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.04  -0.05  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.03   0.05  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     9   6    -0.05   0.00   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.20  -0.13   0.38     0.00   0.00   0.01     0.00  -0.01   0.00
    11   8     0.03   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02   0.00   0.01     0.59   0.17   0.05    -0.18   0.20   0.43
    15   6     0.00   0.00   0.00    -0.08  -0.04   0.03    -0.02   0.03  -0.03
    16   7     0.00  -0.01   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01     0.25  -0.02  -0.01     0.52  -0.31   0.31
    18   1     0.05   0.03  -0.01    -0.01   0.07  -0.02     0.02   0.02  -0.01
    19   8     0.00   0.00   0.00     0.00   0.02   0.02     0.00   0.00   0.00
    20   6     0.01   0.00  -0.01     0.06   0.06   0.07    -0.03   0.01  -0.01
    21   1     0.00  -0.01   0.00     0.05   0.34  -0.42     0.12  -0.38  -0.33
    22   6     0.00   0.00   0.00    -0.11  -0.07  -0.14     0.01   0.00   0.01
    23   1    -0.06   0.04   0.00    -0.04   0.06   0.07     0.02   0.01   0.03
    24   8     0.00   0.00   0.00     0.07   0.02   0.06     0.00   0.00   0.00
    25   1    -0.03   0.00   0.01    -0.30  -0.19  -0.24     0.09   0.04  -0.02
    26   1     0.00   0.00   0.00    -0.02  -0.05  -0.05     0.00   0.00   0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1553.0250              1555.8164              1559.0253
 Red. masses --      1.0820                 1.2490                 1.0785
 Frc consts  --      1.5376                 1.7812                 1.5445
 IR Inten    --     44.0457                92.0881                20.8381
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.01  -0.03     0.00   0.00  -0.01    -0.02   0.03  -0.02
     2   6     0.03   0.01  -0.05     0.00   0.00  -0.01    -0.01   0.00  -0.05
     3   1    -0.03   0.13   0.61    -0.05  -0.04   0.09    -0.39  -0.39   0.19
     4   1    -0.56   0.31   0.10    -0.01   0.07  -0.01     0.33   0.24  -0.11
     5   1    -0.01  -0.30  -0.24     0.05  -0.07   0.04     0.40  -0.29   0.43
     6   7     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.01
     7   1    -0.02   0.00   0.01     0.00   0.00   0.00    -0.01  -0.02  -0.02
     8   1    -0.02  -0.01   0.01    -0.01   0.00   0.00    -0.04   0.02  -0.02
     9   6    -0.02   0.00   0.03     0.00   0.00   0.01    -0.01   0.00   0.03
    10   1    -0.08  -0.08   0.14    -0.01   0.00   0.03    -0.03   0.05   0.14
    11   8     0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    12   1    -0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.04  -0.04  -0.04     0.47   0.27   0.26    -0.06  -0.02  -0.01
    15   6     0.00   0.00   0.00    -0.01  -0.03  -0.02     0.00   0.00   0.00
    16   7     0.00   0.00   0.00     0.00   0.02   0.01     0.01   0.00   0.00
    17   1     0.00   0.04  -0.04    -0.26  -0.25   0.27     0.06   0.02  -0.02
    18   1     0.02   0.02  -0.01     0.04  -0.06   0.02    -0.06  -0.02   0.01
    19   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    20   6     0.01   0.00   0.00    -0.04  -0.05  -0.06     0.00   0.01   0.01
    21   1    -0.01  -0.03   0.03    -0.01   0.54  -0.14     0.00  -0.08   0.00
    22   6    -0.01   0.00  -0.01     0.06   0.03   0.07    -0.01   0.00  -0.01
    23   1    -0.01   0.01   0.01     0.00  -0.03  -0.06     0.06  -0.04   0.00
    24   8     0.00   0.00   0.00    -0.03  -0.01  -0.03     0.00   0.00   0.00
    25   1    -0.02  -0.01  -0.01     0.15   0.12   0.19     0.00  -0.01  -0.03
    26   1     0.00   0.00   0.00     0.01   0.02   0.02     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1712.0577              1728.3888              1821.3930
 Red. masses --      1.0860                 1.0898                 8.3085
 Frc consts  --      1.8755                 1.9181                16.2398
 IR Inten    --     85.3055                92.5720               776.1199
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
     3   1     0.01  -0.01  -0.02    -0.03  -0.04  -0.01     0.01   0.01   0.01
     4   1     0.03   0.02  -0.01     0.01  -0.01   0.00     0.00   0.01   0.00
     5   1     0.00   0.02   0.02     0.01  -0.02   0.01     0.00   0.00   0.00
     6   7     0.03   0.02  -0.06     0.00   0.00   0.01     0.00   0.00   0.00
     7   1    -0.26   0.22   0.62     0.04  -0.03  -0.08    -0.01   0.00   0.02
     8   1    -0.04  -0.55   0.39     0.01   0.08  -0.05     0.00  -0.02   0.02
     9   6    -0.02   0.00   0.00     0.00   0.00   0.00     0.07   0.01   0.03
    10   1    -0.02   0.02   0.05     0.00   0.00  -0.01     0.00   0.00  -0.02
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    12   1     0.01   0.00  -0.01     0.00   0.00   0.00    -0.03  -0.01   0.05
    13   8     0.01   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01  -0.02
    14   1     0.00   0.00   0.00     0.00   0.00  -0.02     0.02  -0.03  -0.05
    15   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    16   7    -0.01   0.00   0.00    -0.06  -0.03  -0.03     0.01   0.00   0.00
    17   1    -0.01   0.00   0.00    -0.05   0.00   0.00     0.03   0.06  -0.05
    18   1     0.06   0.06  -0.02     0.49   0.43  -0.17    -0.20  -0.08   0.02
    19   8     0.00   0.00   0.00    -0.01   0.01   0.00    -0.26   0.27   0.04
    20   6     0.00   0.00   0.00     0.00  -0.02  -0.01    -0.01   0.06   0.03
    21   1     0.00   0.00   0.00    -0.01   0.02   0.03    -0.01   0.00   0.01
    22   6     0.00   0.00   0.00     0.02  -0.01   0.00     0.47  -0.47  -0.06
    23   1     0.04   0.03   0.08     0.32   0.20   0.61    -0.07  -0.04  -0.14
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.05   0.01
    25   1     0.01   0.00   0.01     0.03   0.01   0.05     0.00   0.11   0.16
    26   1     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.32  -0.18  -0.36
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1856.3658              3152.8221              3154.8006
 Red. masses --      9.2319                 1.0355                 1.0353
 Frc consts  --     18.7443                 6.0648                 6.0710
 IR Inten    --    529.3702                 8.0461                11.5772
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.05  -0.01
     2   6    -0.04   0.00  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.03   0.03   0.03    -0.01   0.01   0.00    -0.45   0.34  -0.12
     4   1    -0.02   0.06  -0.01     0.00   0.00   0.01     0.13   0.03   0.56
     5   1    -0.01  -0.01  -0.01     0.01   0.00  -0.01     0.46   0.17  -0.30
     6   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.06   0.03   0.10     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.08  -0.11   0.08     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.64   0.11   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.02  -0.04  -0.18     0.00   0.00   0.00     0.01  -0.01   0.00
    11   8    -0.04  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.22  -0.04   0.43     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.38  -0.07  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.01    -0.17   0.55  -0.29     0.00  -0.01   0.01
    15   6     0.00   0.00   0.00    -0.02  -0.01   0.04     0.00   0.00   0.00
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01    -0.03  -0.42  -0.36     0.00   0.01   0.01
    18   1     0.04   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.03  -0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.49   0.04   0.17    -0.01   0.00   0.00
    22   6    -0.06   0.06   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.02   0.03   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.01  -0.02     0.01  -0.04   0.02     0.00   0.00   0.00
    26   1     0.04   0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3186.3122              3189.5163              3234.9735
 Red. masses --      1.0864                 1.0869                 1.1042
 Frc consts  --      6.4988                 6.5143                 6.8083
 IR Inten    --      6.5798                 7.3235                13.1421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.05  -0.01   0.08
     2   6    -0.07   0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   1    -0.08   0.06  -0.02     0.00   0.00   0.00     0.13  -0.11   0.05
     4   1    -0.01   0.00  -0.07     0.00   0.00   0.00    -0.15  -0.03  -0.58
     5   1    -0.05  -0.02   0.04     0.00   0.00   0.00     0.62   0.24  -0.40
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.78  -0.57   0.20     0.02  -0.01   0.00     0.03  -0.02   0.01
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.03  -0.08   0.04     0.00   0.00   0.00
    15   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.01  -0.08  -0.07     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02  -0.07   0.03     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.08   0.01   0.03     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00  -0.02   0.01    -0.26   0.86  -0.40     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3238.3187              3241.3723              3242.4357
 Red. masses --      1.1051                 1.1046                 1.1042
 Frc consts  --      6.8280                 6.8377                 6.8398
 IR Inten    --     12.5223                16.5406                10.3001
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.07   0.03  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.61  -0.48   0.15     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.11   0.04   0.53     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.18   0.08  -0.13     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.11  -0.08   0.03     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.19   0.63  -0.34     0.00   0.00   0.00     0.02  -0.09   0.04
    15   6     0.04  -0.08   0.01     0.00   0.00   0.00    -0.07  -0.04  -0.06
    16   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.04   0.41   0.37     0.00   0.00   0.00     0.02   0.47   0.40
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.32  -0.04  -0.11     0.00   0.00   0.00     0.74   0.05   0.24
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.04   0.14  -0.07     0.00   0.00   0.00     0.00  -0.01   0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3614.3961              3622.9755              3683.8303
 Red. masses --      1.0534                 1.0533                 1.0937
 Frc consts  --      8.1078                 8.1456                 8.7444
 IR Inten    --     46.9413                44.6259                82.0269
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00  -0.02   0.06     0.00   0.00  -0.01     0.02  -0.08  -0.02
     7   1    -0.15   0.66  -0.25     0.02  -0.07   0.03    -0.15   0.61  -0.26
     8   1     0.11  -0.43  -0.52    -0.01   0.04   0.05    -0.10   0.44   0.57
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   7     0.00   0.00   0.00    -0.03  -0.05  -0.02     0.00   0.00   0.01
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.02   0.07     0.02   0.16   0.64     0.00  -0.01  -0.05
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.03   0.05  -0.04     0.37   0.51  -0.40     0.03   0.04  -0.03
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3693.0426              3929.5345              3947.0220
 Red. masses --      1.0930                 1.0674                 1.0671
 Frc consts  --      8.7828                 9.7106                 9.7946
 IR Inten    --     77.7073               258.6853               204.5001
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.01   0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     9   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.01  -0.02
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.90   0.12   0.42
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   7     0.02   0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.03   0.21   0.71     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1    -0.32  -0.47   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.04  -0.05  -0.01     0.00   0.00   0.00
    25   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.64   0.76   0.11     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  6 and mass  12.00000
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  6 and mass  12.00000
 Atom    16 has atomic number  7 and mass  14.00307
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  8 and mass  15.99491
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  6 and mass  12.00000
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2435.150435337.655875871.82729
           X            1.00000  -0.00242   0.00026
           Y            0.00239   0.99633   0.08562
           Z           -0.00047  -0.08562   0.99633
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03557     0.01623     0.01475
 Rotational constants (GHZ):           0.74112     0.33811     0.30736
 Zero-point vibrational energy     612235.6 (Joules/Mol)
                                  146.32781 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     39.51    67.26    73.89   130.25   133.78
          (Kelvin)            161.91   180.31   192.71   220.53   263.27
                              299.17   329.97   349.97   350.68   377.38
                              394.91   410.73   451.54   550.57   562.97
                              654.12   679.49   768.55   776.82   789.82
                              812.02   904.19   912.95  1012.90  1040.23
                             1129.37  1130.98  1239.36  1263.66  1396.09
                             1402.23  1557.47  1565.20  1594.63  1618.47
                             1695.92  1707.40  1745.15  1749.75  1790.97
                             1806.43  1910.48  1930.79  1967.75  1995.19
                             2058.49  2069.86  2130.96  2135.69  2170.37
                             2178.57  2228.54  2234.45  2238.47  2243.09
                             2463.27  2486.76  2620.57  2670.89  4536.20
                             4539.05  4584.39  4589.00  4654.40  4659.21
                             4663.61  4665.14  5200.30  5212.65  5300.20
                             5313.46  5653.72  5678.88
 
 Zero-point correction=                           0.233188 (Hartree/Particle)
 Thermal correction to Energy=                    0.250266
 Thermal correction to Enthalpy=                  0.251211
 Thermal correction to Gibbs Free Energy=         0.186503
 Sum of electronic and zero-point Energies=          -2747.352075
 Sum of electronic and thermal Energies=             -2747.334997
 Sum of electronic and thermal Enthalpies=           -2747.334052
 Sum of electronic and thermal Free Energies=        -2747.398760
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  157.045             60.013            136.188
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.701
 Vibrational            155.267             54.051             59.365
 Vibration     1          0.593              1.984              6.005
 Vibration     2          0.595              1.979              4.950
 Vibration     3          0.596              1.977              4.765
 Vibration     4          0.602              1.956              3.649
 Vibration     5          0.602              1.954              3.596
 Vibration     6          0.607              1.939              3.225
 Vibration     7          0.610              1.928              3.017
 Vibration     8          0.613              1.919              2.889
 Vibration     9          0.619              1.899              2.631
 Vibration    10          0.630              1.863              2.298
 Vibration    11          0.641              1.829              2.062
 Vibration    12          0.652              1.796              1.884
 Vibration    13          0.659              1.774              1.779
 Vibration    14          0.659              1.773              1.775
 Vibration    15          0.670              1.742              1.646
 Vibration    16          0.677              1.720              1.568
 Vibration    17          0.683              1.701              1.501
 Vibration    18          0.702              1.647              1.342
 Vibration    19          0.752              1.507              1.029
 Vibration    20          0.759              1.489              0.995
 Vibration    21          0.813              1.351              0.782
 Vibration    22          0.829              1.312              0.731
 Vibration    23          0.889              1.174              0.578
 Vibration    24          0.895              1.162              0.565
 Vibration    25          0.904              1.142              0.546
 Vibration    26          0.920              1.108              0.515
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.163891D-85        -85.785444       -197.528285
 Total V=0       0.297480D+22         21.473458         49.444465
 Vib (Bot)       0.145395-100       -100.837450       -232.186809
 Vib (Bot)    1  0.754078D+01          0.877416          2.020326
 Vib (Bot)    2  0.442330D+01          0.645746          1.486886
 Vib (Bot)    3  0.402496D+01          0.604762          1.392515
 Vib (Bot)    4  0.227101D+01          0.356219          0.820225
 Vib (Bot)    5  0.221010D+01          0.344412          0.793037
 Vib (Bot)    6  0.181896D+01          0.259824          0.598267
 Vib (Bot)    7  0.162860D+01          0.211814          0.487721
 Vib (Bot)    8  0.152057D+01          0.182007          0.419087
 Vib (Bot)    9  0.132167D+01          0.121122          0.278894
 Vib (Bot)   10  0.109653D+01          0.040022          0.092154
 Vib (Bot)   11  0.955963D+00         -0.019559         -0.045037
 Vib (Bot)   12  0.859063D+00         -0.065975         -0.151912
 Vib (Bot)   13  0.804916D+00         -0.094249         -0.217017
 Vib (Bot)   14  0.803095D+00         -0.095233         -0.219282
 Vib (Bot)   15  0.739687D+00         -0.130952         -0.301528
 Vib (Bot)   16  0.702493D+00         -0.153358         -0.353120
 Vib (Bot)   17  0.671534D+00         -0.172932         -0.398191
 Vib (Bot)   18  0.601178D+00         -0.220997         -0.508865
 Vib (Bot)   19  0.471612D+00         -0.326415         -0.751598
 Vib (Bot)   20  0.458402D+00         -0.338753         -0.780009
 Vib (Bot)   21  0.375773D+00         -0.425075         -0.978771
 Vib (Bot)   22  0.356476D+00         -0.447970         -1.031488
 Vib (Bot)   23  0.298231D+00         -0.525448         -1.209888
 Vib (Bot)   24  0.293467D+00         -0.532441         -1.225992
 Vib (Bot)   25  0.286164D+00         -0.543385         -1.251191
 Vib (Bot)   26  0.274208D+00         -0.561920         -1.293870
 Vib (V=0)       0.263908D+07          6.421453         14.785942
 Vib (V=0)    1  0.805734D+01          0.906192          2.086583
 Vib (V=0)    2  0.495147D+01          0.694734          1.599684
 Vib (V=0)    3  0.455590D+01          0.658574          1.516423
 Vib (V=0)    4  0.282540D+01          0.451080          1.038650
 Vib (V=0)    5  0.276595D+01          0.441844          1.017385
 Vib (V=0)    6  0.238643D+01          0.377749          0.869800
 Vib (V=0)    7  0.220362D+01          0.343138          0.790104
 Vib (V=0)    8  0.210067D+01          0.322358          0.742256
 Vib (V=0)    9  0.191308D+01          0.281734          0.648716
 Vib (V=0)   10  0.170515D+01          0.231763          0.533653
 Vib (V=0)   11  0.157883D+01          0.198334          0.456681
 Vib (V=0)   12  0.149398D+01          0.174344          0.401442
 Vib (V=0)   13  0.144757D+01          0.160640          0.369887
 Vib (V=0)   14  0.144602D+01          0.160176          0.368818
 Vib (V=0)   15  0.139283D+01          0.143897          0.331334
 Vib (V=0)   16  0.136226D+01          0.134261          0.309147
 Vib (V=0)   17  0.133723D+01          0.126207          0.290602
 Vib (V=0)   18  0.128193D+01          0.107864          0.248367
 Vib (V=0)   19  0.118733D+01          0.074570          0.171704
 Vib (V=0)   20  0.117833D+01          0.071267          0.164099
 Vib (V=0)   21  0.112546D+01          0.051332          0.118195
 Vib (V=0)   22  0.111406D+01          0.046910          0.108015
 Vib (V=0)   23  0.108219D+01          0.034302          0.078984
 Vib (V=0)   24  0.107976D+01          0.033328          0.076740
 Vib (V=0)   25  0.107610D+01          0.031852          0.073342
 Vib (V=0)   26  0.107025D+01          0.029487          0.067896
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.312731D+07          6.495171         14.955684
 
                                                      Alanine_SS_Cis_Neu_CuCl_3
                                                             IR Spectrum
 
     33      3333       33333333                                     1111111111111111111111111111                                    
     99      6666       22221111                                     88775555554444333322221111009988777766555544333222222211111     
     43      9821       44339855                                     5221555410883386425411872088777688203264437598187644208532199542
     70      3434       21850653                                     6182963948419178286563795882508165345849042513454243983345331177
 
     XX      XXXX       XXXXXXXX                                     XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX      XX                                                      XXXX X  X   XXXX  XXXX X     X      X  XXX    X                 
     XX                                                              XX      X    XXX  XX X X               X X                      
     XX                                                              XX           XXX  X    X                 X                      
     XX                                                              XX           XXX  X    X                 X                      
      X                                                              XX            XX  X    X                                        
      X                                                              XX            XX       X                                        
                                                                     XX            XX       X                                        
                                                                     XX             X                                                
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                     XX                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
                                                                      X                                                              
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000003528   -0.000002620   -0.000013936
      2        6          -0.000000468   -0.000002865   -0.000009067
      3        1          -0.000003142   -0.000002318   -0.000012726
      4        1          -0.000007399   -0.000000241   -0.000015073
      5        1          -0.000002067   -0.000005281   -0.000017978
      6        7          -0.000002806    0.000000526   -0.000003727
      7        1          -0.000003191    0.000001363   -0.000002435
      8        1          -0.000006298    0.000002926   -0.000004809
      9        6           0.000004910   -0.000006233   -0.000007477
     10        1          -0.000000631   -0.000003529   -0.000010702
     11        8           0.000007693   -0.000009872   -0.000011205
     12        1           0.000006128   -0.000009855   -0.000014596
     13        8           0.000006689   -0.000005916   -0.000002813
     14        1          -0.000004514    0.000008075    0.000012775
     15        6          -0.000003804    0.000007051    0.000011512
     16        7          -0.000001973    0.000001933    0.000002303
     17        1          -0.000007313    0.000008803    0.000009274
     18        1          -0.000005556    0.000004569    0.000001358
     19        8           0.000006279   -0.000000937    0.000009586
     20        6           0.000000012    0.000002854    0.000007459
     21        1          -0.000002433    0.000007545    0.000015442
     22        6           0.000004900    0.000000330    0.000010609
     23        1          -0.000001181    0.000000277   -0.000001069
     24        8           0.000007916   -0.000000342    0.000014578
     25        1           0.000000482    0.000001943    0.000006188
     26        1           0.000006735    0.000000665    0.000014940
     27       29           0.000001556    0.000000327    0.000003369
     28       17           0.000003005    0.000000824    0.000008221
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017978 RMS     0.000007102
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul 22 05:58:42 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0105\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\22-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Alanine_SS_Cis_N
 eu_CuCl_3\\1,2\C,-3.0524305572,1.9794560854,0.8117551612\C,-2.75172889
 83,0.5059172928,0.5354018785\H,-2.2070188987,2.6115251235,0.5592076142
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     SCHOPENHAUER'S LAW OF ENTROPY
 IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL
 OF SEWAGE, YOU GET SEWAGE.
 IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL
 OF WINE, YOU GET SEWAGE.
 Job cpu time:       9 days  7 hours 31 minutes 32.0 seconds.
 File lengths (MBytes):  RWF=   1283 Int=      0 D2E=      0 Chk=     30 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul 22 05:58:42 2021.
